MMsINC Database Search


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MMsINC code: MMs00804338

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN(Cc1occc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H17ClN2O2/c20-16-10-8-15(9-11-16)13-22(14-18-7-4-12-24-18)19(23)21-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7695 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.34386	SlogP: 5.7001	Reactive groups: 0

Topological Properties
Globularity: 0.126166	Sterimol/B1: 3.56844	Sterimol/B2: 3.97942	Sterimol/B3: 4.0045
Sterimol/B4: 9.30307	Sterimol/L: 14.9931

Surface and Volume Properties
Accessible surface: 591.816	Positive charged surface: 288.276	Negative charged surface: 303.54	Volume: 322.5
Hydrophobic surface: 552.753	Hydrophilic surface: 39.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.