MMsINC Database Search


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

MMsINC code: MMs00139338

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H17ClN2O2/c1-11(2)12-3-6-14(7-4-12)21-10-16(20)19-15-8-5-13(17)9-18-15/h3-9,11H,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9756 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.72346	SlogP: 3.8759	Reactive groups: 0

Topological Properties
Globularity: 0.0226514	Sterimol/B1: 2.37172	Sterimol/B2: 3.29602	Sterimol/B3: 4.87546
Sterimol/B4: 4.9605	Sterimol/L: 19.4539

Surface and Volume Properties
Accessible surface: 572.245	Positive charged surface: 334.204	Negative charged surface: 238.041	Volume: 289.125
Hydrophobic surface: 459.403	Hydrophilic surface: 112.842

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.