MMsINC Database Search


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

MMsINC code: MMs00287092

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-3-10-21-14-7-4-12(5-8-14)16(20)19-15-9-6-13(17)11-18-15/h4-9,11H,2-3,10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.158 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.23686	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.00692812	Sterimol/B1: 2.39686	Sterimol/B2: 2.44327	Sterimol/B3: 3.36147
Sterimol/B4: 5.52435	Sterimol/L: 20.6108

Surface and Volume Properties
Accessible surface: 569.559	Positive charged surface: 336.032	Negative charged surface: 233.527	Volume: 288.75
Hydrophobic surface: 487.466	Hydrophilic surface: 82.093

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.