MMsINC Database Search


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MMsINC code: MMs00797692

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)c1ccccc1NC(=O)CC

InChI:

InChI=1/C16H15ClN2O2/c1-2-15(20)18-13-9-5-3-7-11(13)16(21)19-14-10-6-4-8-12(14)17/h3-10H,2H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0141 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.50038	SlogP: 3.9408	Reactive groups: 0

Topological Properties
Globularity: 0.017281	Sterimol/B1: 2.51475	Sterimol/B2: 2.56664	Sterimol/B3: 3.11483
Sterimol/B4: 8.80199	Sterimol/L: 15.0006

Surface and Volume Properties
Accessible surface: 537.791	Positive charged surface: 289.819	Negative charged surface: 247.972	Volume: 279.25
Hydrophobic surface: 461.889	Hydrophilic surface: 75.902

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.