MMsINC Database Search


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MMsINC code: MMs00736575

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)CNC(=O)c2ccccc2)ccc1C

InChI:

InChI=1/C16H15ClN2O2/c1-11-7-8-13(9-14(11)17)19-15(20)10-18-16(21)12-5-3-2-4-6-12/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)=75.2182 kcal/mol

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

Topological Properties
Globularity: 0.0135877	Sterimol/B1: 2.75657	Sterimol/B2: 3.08427	Sterimol/B3: 3.262
Sterimol/B4: 5.51351	Sterimol/L: 17.8389

Surface and Volume Properties
Accessible surface: 551.926	Positive charged surface: 290.598	Negative charged surface: 261.328	Volume: 280.5
Hydrophobic surface: 460.092	Hydrophilic surface: 91.834

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.