MMsINC Database Search


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MMsINC code: MMs02165948

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)n2nccc2C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H18ClN3O/c24-19-11-13-20(14-12-19)26-23(28)27-21(15-16-25-27)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,22H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.967 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.09992	SlogP: 5.7969	Reactive groups: 0

Topological Properties
Globularity: 0.187896	Sterimol/B1: 2.81468	Sterimol/B2: 3.30833	Sterimol/B3: 6.92805
Sterimol/B4: 8.50476	Sterimol/L: 16.7985

Surface and Volume Properties
Accessible surface: 634.581	Positive charged surface: 338.707	Negative charged surface: 295.874	Volume: 363.875
Hydrophobic surface: 592.228	Hydrophilic surface: 42.353

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.