MMsINC Database Search


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MMsINC code: MMs01120588

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C15H15ClN2O/c1-10-3-6-14(9-11(10)2)18-15(19)17-13-7-4-12(16)5-8-13/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)=62.0678 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.93418	SlogP: 4.60084	Reactive groups: 0

Topological Properties
Globularity: 0.0448221	Sterimol/B1: 2.55872	Sterimol/B2: 2.65351	Sterimol/B3: 3.65283
Sterimol/B4: 5.14606	Sterimol/L: 16.4472

Surface and Volume Properties
Accessible surface: 512.803	Positive charged surface: 272.325	Negative charged surface: 240.478	Volume: 260.875
Hydrophobic surface: 453.39	Hydrophilic surface: 59.413

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.