MMsINC Database Search


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

MMsINC code: MMs00614630

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C17H17ClN2O2/c1-2-22-16-6-4-3-5-14(16)12-19-20-17(21)11-13-7-9-15(18)10-8-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2997 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.7115	SlogP: 3.43147	Reactive groups: 0

Topological Properties
Globularity: 0.0455977	Sterimol/B1: 2.57235	Sterimol/B2: 3.61772	Sterimol/B3: 3.62044
Sterimol/B4: 7.4259	Sterimol/L: 17.5025

Surface and Volume Properties
Accessible surface: 578.787	Positive charged surface: 344.626	Negative charged surface: 234.161	Volume: 302.375
Hydrophobic surface: 499.905	Hydrophilic surface: 78.882

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.