MMsINC Database Search


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MMsINC code: MMs03780596

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1[nH]c2c(cccc2)c1\C=C\1/c2cc(OC)c(cc2NC/1=O)C

InChI:

InChI=1/C19H15ClN2O2/c1-10-7-16-12(9-17(10)24-2)14(19(23)22-16)8-13-11-5-3-4-6-15(11)21-18(13)20/h3-9,21H,1-2H3,(H,22,23)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.753 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -5.53898	SlogP: 4.63102	Reactive groups: 0

Topological Properties
Globularity: 0.0461346	Sterimol/B1: 2.60529	Sterimol/B2: 4.25019	Sterimol/B3: 4.70713
Sterimol/B4: 5.77943	Sterimol/L: 16.18

Surface and Volume Properties
Accessible surface: 562.165	Positive charged surface: 331.172	Negative charged surface: 226.004	Volume: 308.625
Hydrophobic surface: 481.97	Hydrophilic surface: 80.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.