Compound detail

SMILES: CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](C[N@@H+](CCCN3CC[NH+](C)CC3)C1)[C@H](c1ccccc1)C2

Formula: C30H46N4+2 | MW: 462.72600000000034

LogP: 1.3833000000000046 | TPSA: 15.360000000000001

HBA/HBD: 2/2 | RotB: 7

InChIKey: SCVCWMQNRRGOPX-AOPYLASSSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Tertiary amine Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×2 P-gp efflux flag ×2

Functional group

Tertiary amine ×2

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.711846	-
DOCK_BASE_INTER_RANK	-0.663813	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_FINAL_RANK	3.999060	-
DOCK_FINAL_RANK	3.402865	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.614359	-
DOCK_MAX_CLASH_OVERLAP	0.614696	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	2.936579	-
DOCK_PRE_RANK	2.391637	-
DOCK_PRIMARY_POSE_ID	1263	-
DOCK_PRIMARY_POSE_ID	4494	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL30;A:VAL31;A:VAL49;A:VAL87	-
DOCK_SCAFFOLD	c1ccc(C2CC3CC(c4ccccc4)C2C[NH+](CCCN2CC[NH2+]CC2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3CC(c4ccccc4)C2CN(CCCN2CC[NH2+]CC2)C3)cc1	-
DOCK_SCORE	-22.530000	-
DOCK_SCORE	-18.277600	-
DOCK_SCORE_INTER	-24.202800	-
DOCK_SCORE_INTER	-22.569700	-
DOCK_SCORE_INTER_KCAL	-5.780742	-
DOCK_SCORE_INTER_KCAL	-5.390683	-
DOCK_SCORE_INTER_NORM	-0.711846	-
DOCK_SCORE_INTER_NORM	-0.663813	-
DOCK_SCORE_INTRA	1.672760	-
DOCK_SCORE_INTRA	4.292020	-
DOCK_SCORE_INTRA_KCAL	0.399532	-
DOCK_SCORE_INTRA_KCAL	1.025132	-
DOCK_SCORE_INTRA_NORM	0.049199	-
DOCK_SCORE_INTRA_NORM	0.126236	-
DOCK_SCORE_KCAL	-5.381200	-
DOCK_SCORE_KCAL	-4.365532	-
DOCK_SCORE_NORM	-0.662647	-
DOCK_SCORE_NORM	-0.537577	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FORMULA	C30H46N4+2	-
DOCK_SOURCE_FORMULA	C30H46N4+2	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	1.383300	-
DOCK_SOURCE_LOGP	1.383300	-
DOCK_SOURCE_MW	462.726000	-
DOCK_SOURCE_MW	462.726000	-
DOCK_SOURCE_NAME	OSA_Lib_136	-
DOCK_SOURCE_NAME	OSA_Lib_136	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	15.360000	-
DOCK_SOURCE_TPSA	15.360000	-
DOCK_STRAIN_DELTA	29.708017	-
DOCK_STRAIN_DELTA	28.853797	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
EXACT_MASS	462.37115031218	Da
FORMULA	C30H46N4+2	-
HBA	2	-
HBD	2	-
LOGP	1.3833000000000046	-
MOL_WEIGHT	462.72600000000034	g/mol
QED_SCORE	0.6465841831608736	-
ROTATABLE_BONDS	7	-
TPSA	15.360000000000001	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T03	T03	dockmulti_91311c650f2e_T03	32 native pose available	3.402864701018557	-18.2776	16	0.80	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	8 native pose available	3.9990604149423805	-22.53	16	0.76	-	Best pose

T03 — T03 32 poses · report dockmulti_91311c650f2e_T03

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1176	3.402864701018557	-0.663813	-18.2776	0	19	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 28.9	Open pose
1204	5.477112655515728	-0.691578	-22.6745	1	18	13	0.65	0.14	0.20	0.20	-	no	geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 25.8	Open pose
1184	5.541202272118075	-0.659492	-17.8819	0	17	13	0.65	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 37.2	Open pose
1177	5.566946121226586	-0.751676	-23.4419	2	18	16	0.80	0.14	0.20	0.20	-	no	geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 54.6	Open pose
1199	5.631111653167176	-0.625717	-20.0399	1	16	11	0.55	0.14	0.20	0.20	-	no	geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 31.5	Open pose
1190	5.678718160062305	-0.713346	-18.3026	0	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 35.9	Open pose
1198	6.254957794951255	-0.778277	-25.0414	1	22	18	0.90	0.14	0.20	0.20	-	no	geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 22.1	Open pose
1188	6.325771420887529	-0.587341	-16.9229	0	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 46.7	Open pose
1178	6.36188162765554	-0.659512	-12.7139	2	20	18	0.90	0.14	0.20	0.20	-	no	geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 51.4	Open pose
1191	6.56750148961188	-0.668599	-18.9567	1	16	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 59.8	Open pose
1175	6.794888250722963	-0.748457	-20.9639	0	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 36.6	Open pose
1183	54.341520696096715	-0.652059	-19.5408	0	20	17	0.85	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 7 protein contact clashes	Open pose
1182	54.41382869599642	-0.640632	-21.134	0	20	17	0.85	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 6 protein contact clashes	Open pose
1185	54.53606804760635	-0.579419	-15.016	2	11	9	0.45	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 7 protein contact clashes	Open pose
1181	54.67552439964703	-0.663086	-20.4531	0	21	17	0.85	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 7 protein contact clashes	Open pose
1180	55.078895244555575	-0.714419	-18.4452	0	15	13	0.65	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 8 protein contact clashes	Open pose
1179	55.569919695452114	-0.548479	-14.7052	1	16	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 9 protein contact clashes	Open pose
1201	6.106456679136357	-0.635301	-21.5905	0	19	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.7	Open pose
1200	6.373871250571508	-0.678999	-21.1536	1	21	17	0.85	0.00	0.00	0.00	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.5	Open pose
1202	6.8209671570146355	-0.697339	-21.9246	0	16	11	0.55	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.9	Open pose
1173	7.527546456074216	-0.599193	-23.0442	1	17	17	0.85	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 57.7	Open pose
1192	55.18249394600299	-0.676298	-19.0891	0	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1187	55.72764713393109	-0.582275	-17.3587	1	17	17	0.85	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash	Open pose
1197	56.31646235955749	-0.703132	-22.4177	0	22	18	0.90	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash	Open pose
1189	56.372576900626385	-0.734814	-22.0573	0	22	18	0.90	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1193	56.79629875755536	-0.612258	-16.3708	2	14	13	0.65	0.14	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1196	56.89139187650238	-0.769657	-24.7178	0	18	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1203	57.36959418637549	-0.739535	-19.4651	1	20	16	0.80	0.14	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1174	57.40147018454787	-0.730569	-18.7216	1	18	16	0.80	0.14	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
1194	58.223153835087224	-0.642037	-18.5372	1	19	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes	Open pose
1195	58.37196833807934	-0.587214	-14.7791	1	14	13	0.65	0.14	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 3 protein clashes	Open pose
1186	58.786068888430485	-0.615115	-19.4548	3	17	17	0.85	0.29	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose

T02 — T02 8 poses · report dockmulti_91311c650f2e_T02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	RMSD	Excluded	Notes
1263	3.9990604149423805	-0.711846	-22.53	1	18	16	0.76	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 29.7	Open pose
1260	4.4753230285021495	-0.712311	-22.4158	1	15	15	0.71	-	no	geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 34.2	Open pose
1264	5.159523238865605	-0.662175	-20.6769	1	16	14	0.67	-	no	geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 43.2	Open pose
1257	53.872438886812105	-0.582816	-18.3348	1	19	17	0.81	-	no	geometry warning; 14 clashes; 5 protein contact clashes	Open pose
1258	54.490932092442215	-0.680854	-18.9453	0	21	17	0.81	-	no	geometry warning; 14 clashes; 7 protein contact clashes	Open pose
1262	55.442316641919334	-0.676484	-19.3769	1	18	15	0.71	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1259	56.358462552788836	-0.687859	-22.5573	1	16	16	0.76	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose
1261	57.14118150611999	-0.671137	-19.4895	0	23	20	0.95	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

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OSA_Lib_136

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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