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MMsINC code: MMs00117753

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1c(cc(OCC(=O)NCc2ccncc2)cc1C)C

InChI:

InChI=1/C16H17ClN2O2/c1-11-7-14(8-12(2)16(11)17)21-10-15(20)19-9-13-3-5-18-6-4-13/h3-8H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.631 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.17282	SlogP: 3.31344	Reactive groups: 0

Topological Properties
Globularity: 0.0378722	Sterimol/B1: 2.48421	Sterimol/B2: 3.6204	Sterimol/B3: 3.62432
Sterimol/B4: 6.47777	Sterimol/L: 17.3936

Surface and Volume Properties
Accessible surface: 568.146	Positive charged surface: 358.753	Negative charged surface: 209.393	Volume: 289
Hydrophobic surface: 488.407	Hydrophilic surface: 79.739

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: no related molecules available.