MMsINC Database Search


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MMsINC code: MMs00089689

Type: Neutral
Formula: C₂₀H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C20H17ClN2O/c21-18-11-9-16(10-12-18)14-20(24)23(19-8-4-5-13-22-19)15-17-6-2-1-3-7-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2377 kcal/mol

Physical Properties
Molecular Weight: 336.822 g/mol	logS: -4.86566	SlogP: 4.77727	Reactive groups: 0

Topological Properties
Globularity: 0.120327	Sterimol/B1: 2.54907	Sterimol/B2: 2.74914	Sterimol/B3: 4.81534
Sterimol/B4: 9.58713	Sterimol/L: 15.5232

Surface and Volume Properties
Accessible surface: 582.651	Positive charged surface: 310.862	Negative charged surface: 271.789	Volume: 323.5
Hydrophobic surface: 551.414	Hydrophilic surface: 31.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.