MMsINC Database Search


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MMsINC code: MMs01344193

Type: Tautomer
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ccccc1

InChI:

InChI=1/C22H15ClN2O2/c23-19-12-6-7-13-20(19)25-21(26)17-11-5-4-10-16(17)18(22(25)27)14-24-15-8-2-1-3-9-15/h1-14,24H/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.279 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -6.36584	SlogP: 4.98	Reactive groups: 0

Topological Properties
Globularity: 0.0531837	Sterimol/B1: 3.02571	Sterimol/B2: 3.90776	Sterimol/B3: 4.60137
Sterimol/B4: 8.90229	Sterimol/L: 16.8559

Surface and Volume Properties
Accessible surface: 604.136	Positive charged surface: 272.991	Negative charged surface: 331.146	Volume: 340.875
Hydrophobic surface: 545.915	Hydrophilic surface: 58.221

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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Parent related molecule:

MMs01344192
ENAMINE-ZINC03273785