MMsINC Database Search


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

MMsINC code: MMs00783282

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(OC(CC)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-15(21-14-7-3-6-13(17)9-14)16(20)19-11-12-5-4-8-18-10-12/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.485 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.38086	SlogP: 3.4752	Reactive groups: 0

Topological Properties
Globularity: 0.108636	Sterimol/B1: 2.51591	Sterimol/B2: 4.09937	Sterimol/B3: 5.15067
Sterimol/B4: 6.04923	Sterimol/L: 16.3129

Surface and Volume Properties
Accessible surface: 557.872	Positive charged surface: 323.388	Negative charged surface: 234.484	Volume: 285.75
Hydrophobic surface: 470.442	Hydrophilic surface: 87.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.