MMsINC Database Search


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MMsINC code: MMs01336604

Type: Neutral
Formula: C₂₂H₁₅ClN₂O

SMILES:

Clc1cc2c(NC(=O)/C(/N=C2c2ccccc2)=C\c2ccccc2)cc1

InChI:

InChI=1/C22H15ClN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.19 kcal/mol

Physical Properties
Molecular Weight: 358.828 g/mol	logS: -6.97695	SlogP: 5.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0723004	Sterimol/B1: 4.36198	Sterimol/B2: 4.40925	Sterimol/B3: 4.76502
Sterimol/B4: 6.44458	Sterimol/L: 16.2735

Surface and Volume Properties
Accessible surface: 591.821	Positive charged surface: 280.471	Negative charged surface: 311.349	Volume: 335.625
Hydrophobic surface: 528.958	Hydrophilic surface: 62.863

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.