MMsINC Database Search


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MMsINC code: MMs00832312

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C19H17ClN2O2/c1-11-8-12(2)10-14(9-11)21-19(23)17-13(3)24-22-18(17)15-6-4-5-7-16(15)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)=91.7243 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -6.39192	SlogP: 5.17256	Reactive groups: 0

Topological Properties
Globularity: 0.182017	Sterimol/B1: 2.49736	Sterimol/B2: 3.51227	Sterimol/B3: 6.0033
Sterimol/B4: 8.78571	Sterimol/L: 13.4633

Surface and Volume Properties
Accessible surface: 599.511	Positive charged surface: 302.748	Negative charged surface: 296.763	Volume: 321.25
Hydrophobic surface: 551.677	Hydrophilic surface: 47.834

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

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Ions/Tautomers related molecules: no related molecules available.