MMsINC Database Search


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

MMsINC code: MMs02216086

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0119 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.97548	SlogP: 4.54637	Reactive groups: 0

Topological Properties
Globularity: 0.0432575	Sterimol/B1: 2.42057	Sterimol/B2: 3.64852	Sterimol/B3: 3.85821
Sterimol/B4: 4.37556	Sterimol/L: 17.6826

Surface and Volume Properties
Accessible surface: 523.747	Positive charged surface: 284.271	Negative charged surface: 239.476	Volume: 261.5
Hydrophobic surface: 441.469	Hydrophilic surface: 82.278

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.