MMsINC Database Search


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MMsINC code: MMs00835659

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1cc2c([nH]cc2CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H15ClN2O2/c20-13-7-8-17-16(10-13)12(11-21-17)4-3-9-22-18(23)14-5-1-2-6-15(14)19(22)24/h1-2,5-8,10-11,21H,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6324 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -4.99006	SlogP: 4.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0852752	Sterimol/B1: 2.22561	Sterimol/B2: 4.87895	Sterimol/B3: 5.24773
Sterimol/B4: 5.61457	Sterimol/L: 16.0624

Surface and Volume Properties
Accessible surface: 587.773	Positive charged surface: 293.34	Negative charged surface: 289.056	Volume: 311.5
Hydrophobic surface: 464.956	Hydrophilic surface: 122.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.