logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC05032987

 MMsINC code: MMs01916455
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccc(N2CCN(\N=C(\C)/c3cc(OC)ccc3)CC2)cc1
InChI:   InChI=1/C19H22ClN3O/c1-15(16-4-3-5-19(14-16)24-2)21-23-12-10-22(11-13-23)18-8-6-17(20)7-9-18/h3-9,14H,10-13H2,1-2H3/b21-15+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=166.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.22005  SlogP: 3.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433118  Sterimol/B1: 2.18598  Sterimol/B2: 2.91845  Sterimol/B3: 4.15722
  Sterimol/B4: 6.18376  Sterimol/L: 21.086 
 
 Surface and Volume Properties
  Accessible surface: 612.186  Positive charged surface: 390.247  Negative charged surface: 221.939  Volume: 334.625
  Hydrophobic surface: 582.056  Hydrophilic surface: 30.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.