MMsINC Database Search


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

MMsINC code: MMs02215985

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccccc1NC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H15ClN2O/c1-10-6-5-9-13(11(10)2)17-15(19)18-14-8-4-3-7-12(14)16/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)=72.9278 kcal/mol

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

Topological Properties
Globularity: 0.0399849	Sterimol/B1: 2.68096	Sterimol/B2: 4.04118	Sterimol/B3: 4.30253
Sterimol/B4: 4.8795	Sterimol/L: 15.4659

Surface and Volume Properties
Accessible surface: 504.448	Positive charged surface: 263.821	Negative charged surface: 240.627	Volume: 259.875
Hydrophobic surface: 462.623	Hydrophilic surface: 41.825

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.