MMsINC Database Search


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MMsINC code: MMs01275543

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17ClN2O/c19-15-7-5-13(6-8-15)9-10-20-18(22)11-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,21H,9-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.527 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.44604	SlogP: 3.72264	Reactive groups: 0

Topological Properties
Globularity: 0.0606922	Sterimol/B1: 2.48087	Sterimol/B2: 3.2218	Sterimol/B3: 4.32629
Sterimol/B4: 6.86388	Sterimol/L: 18.0111

Surface and Volume Properties
Accessible surface: 582.022	Positive charged surface: 316.603	Negative charged surface: 261.809	Volume: 301.375
Hydrophobic surface: 493.238	Hydrophilic surface: 88.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.