MMsINC Database Search


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MMsINC code: MMs00734092

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cccc(NC(=O)CNC(=O)c2ccccc2)c1C

InChI:

InChI=1/C16H15ClN2O2/c1-11-13(17)8-5-9-14(11)19-15(20)10-18-16(21)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2578 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.4222	SlogP: 3.01692	Reactive groups: 0

Topological Properties
Globularity: 0.0178652	Sterimol/B1: 2.18665	Sterimol/B2: 2.54659	Sterimol/B3: 3.50374
Sterimol/B4: 6.67247	Sterimol/L: 17.8185

Surface and Volume Properties
Accessible surface: 544.01	Positive charged surface: 279.888	Negative charged surface: 264.121	Volume: 280.625
Hydrophobic surface: 461.891	Hydrophilic surface: 82.119

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.