MMsINC Database Search


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MMsINC code: MMs00805994

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C15H15ClN2O/c1-10-4-3-5-13(8-10)17-15(19)18-14-7-6-12(16)9-11(14)2/h3-9H,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1884 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.62073	SlogP: 4.60084	Reactive groups: 0

Topological Properties
Globularity: 0.0239015	Sterimol/B1: 2.41885	Sterimol/B2: 3.20419	Sterimol/B3: 3.26678
Sterimol/B4: 5.59129	Sterimol/L: 16.2894

Surface and Volume Properties
Accessible surface: 516.339	Positive charged surface: 274.081	Negative charged surface: 242.259	Volume: 262.75
Hydrophobic surface: 463.464	Hydrophilic surface: 52.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.