MMsINC Database Search


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

MMsINC code: MMs01271767

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)COc2ccccc2CC)ccc1C#N

InChI:

InChI=1/C17H15ClN2O2/c1-2-12-5-3-4-6-16(12)22-11-17(21)20-14-8-7-13(10-19)15(18)9-14/h3-9H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9647 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.1926	SlogP: 3.79155	Reactive groups: 0

Topological Properties
Globularity: 0.0217218	Sterimol/B1: 2.49995	Sterimol/B2: 2.56035	Sterimol/B3: 3.33637
Sterimol/B4: 7.33241	Sterimol/L: 18.0107

Surface and Volume Properties
Accessible surface: 576.722	Positive charged surface: 304.644	Negative charged surface: 272.078	Volume: 294.625
Hydrophobic surface: 437.464	Hydrophilic surface: 139.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.