MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01072670

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C15H15ClN2O/c1-10-7-11(2)9-14(8-10)18-15(19)17-13-5-3-12(16)4-6-13/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)=54.619 kcal/mol

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

Topological Properties
Globularity: 0.0580458	Sterimol/B1: 2.41994	Sterimol/B2: 3.03091	Sterimol/B3: 4.01932
Sterimol/B4: 6.35755	Sterimol/L: 16.3315

Surface and Volume Properties
Accessible surface: 519.47	Positive charged surface: 281.029	Negative charged surface: 238.44	Volume: 262.625
Hydrophobic surface: 459.633	Hydrophilic surface: 59.837

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.