MMsINC Database Search


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MMsINC code: MMs00080878

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1cc(CN2CCc3c(C2)cccc3)c(O)c2ncccc12

InChI:

InChI=1/C19H17ClN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0567 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -4.16898	SlogP: 4.68487	Reactive groups: 0

Topological Properties
Globularity: 0.144644	Sterimol/B1: 3.32103	Sterimol/B2: 3.37985	Sterimol/B3: 5.77454
Sterimol/B4: 6.32575	Sterimol/L: 15.0191

Surface and Volume Properties
Accessible surface: 554.305	Positive charged surface: 329.411	Negative charged surface: 219.763	Volume: 304.75
Hydrophobic surface: 489.863	Hydrophilic surface: 64.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00080879
ASINEX-ZINC00134616