MMsINC Database Search


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MMsINC code: MMs00729057

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)NCc2ccccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7022 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.4222	SlogP: 3.16972	Reactive groups: 0

Topological Properties
Globularity: 0.0430423	Sterimol/B1: 1.969	Sterimol/B2: 3.72152	Sterimol/B3: 3.74526
Sterimol/B4: 8.03555	Sterimol/L: 16.6541

Surface and Volume Properties
Accessible surface: 554.066	Positive charged surface: 286.475	Negative charged surface: 267.591	Volume: 280.875
Hydrophobic surface: 463.371	Hydrophilic surface: 90.695

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.