FAIRMol

OSA_Lib_376

ID 2889

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: CN(C)[C@]12CC[N@@H+](CCO)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C24H33N2O+ | MW: 365.5410000000001

LogP: 2.2977000000000016 | TPSA: 27.910000000000004

HBA/HBD: 2/2 | RotB: 5

InChIKey: VQVGECUZNQLEMB-MOUTVQLLSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Alcohol Clear highlight

Bio motif

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

Functional group

Alcohol Tertiary amine

Ring system

Benzene ×2 Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.784358-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.292589-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613111-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.931999-
DOCK_PRIMARY_POSE_ID37334-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.357100-
DOCK_SCORE_INTER-21.177700-
DOCK_SCORE_INTER_KCAL-5.058209-
DOCK_SCORE_INTER_NORM-0.784358-
DOCK_SCORE_INTRA2.820590-
DOCK_SCORE_INTRA_KCAL0.673687-
DOCK_SCORE_INTRA_NORM0.104466-
DOCK_SCORE_KCAL-4.384520-
DOCK_SCORE_NORM-0.679892-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC24H33N2O+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.297700-
DOCK_SOURCE_MW365.541000-
DOCK_SOURCE_NAMEOSA_Lib_376-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA27.910000-
DOCK_STRAIN_DELTA34.676496-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS365.25874009609004Da
FORMULAC24H33N2O+-
HBA2-
HBD2-
LOGP2.2977000000000016-
MOL_WEIGHT365.5410000000001g/mol
QED_SCORE0.850988728101578-
ROTATABLE_BONDS5-
TPSA27.910000000000004A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 4.292589130364748 -18.3571 7 0.58 - Best pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2693 4.292589130364748 -0.784358 -18.3571 4 13 7 0.58 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 34.7 Open pose
2689 4.948997313901145 -0.684459 -16.7808 4 13 7 0.58 - - - - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 41.0 Open pose
2699 4.961277213074927 -0.651911 -16.1979 2 15 9 0.75 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 26.1 Open pose
2692 5.208292003511719 -0.817014 -19.6146 6 15 9 0.75 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 32.6 Open pose
2698 6.099639006072543 -0.705761 -17.2785 3 12 7 0.58 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 34.6 Open pose
2691 6.675882141574149 -0.784788 -19.9408 4 15 9 0.75 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 39.6 Open pose
2700 54.773781842022004 -0.804483 -19.629 5 14 8 0.67 - - - - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
2697 54.927790579458105 -0.590623 -14.8921 4 13 7 0.58 - - - - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
2695 54.94249327615155 -0.794265 -21.0079 6 13 9 0.75 - - - - no geometry warning; 11 clashes; 11 protein contact clashes Open pose
2696 55.2524743626953 -0.648321 -15.5074 2 12 7 0.58 - - - - no geometry warning; 12 clashes; 11 protein contact clashes Open pose
2686 54.64729467850908 -1.06935 -28.5245 6 14 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2694 55.15157575840943 -0.849643 -20.7247 4 14 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2687 55.232813251924945 -0.733062 -18.9742 3 13 8 0.67 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2690 56.046189570384875 -0.825316 -19.5358 5 13 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2685 56.12997975373899 -0.818272 -19.5954 5 15 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2688 56.94451146802974 -0.7192 -16.8963 3 12 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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