MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00073991

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H17ClN2O2/c1-11-8-9-16(12(2)10-11)21-19(23)17-13(3)24-22-18(17)14-6-4-5-7-15(14)20/h4-10H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.604 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -6.07847	SlogP: 5.17256	Reactive groups: 0

Topological Properties
Globularity: 0.178312	Sterimol/B1: 3.27943	Sterimol/B2: 5.1641	Sterimol/B3: 5.26426
Sterimol/B4: 7.33336	Sterimol/L: 14.323

Surface and Volume Properties
Accessible surface: 581.179	Positive charged surface: 287.199	Negative charged surface: 293.98	Volume: 319.5
Hydrophobic surface: 542.015	Hydrophilic surface: 39.164

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.