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


COMGENEX-ZINC06775356

MMsINC code: MMs01207505

Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1cc2nc(nc(NC3CCCCC3)c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22ClN3O/c1-26-17-10-7-14(8-11-17)20-24-19-13-15(22)9-12-18(19)21(25-20)23-16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H,23,24,25)

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)=64.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -7.18361  SlogP: 5.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500266  Sterimol/B1: 3.2862  Sterimol/B2: 3.70291  Sterimol/B3: 4.78452
  Sterimol/B4: 10.7656  Sterimol/L: 14.5378 
 
 Surface and Volume Properties
  Accessible surface: 637.697  Positive charged surface: 391.737  Negative charged surface: 233.744  Volume: 353.875
  Hydrophobic surface: 589.674  Hydrophilic surface: 48.023
 
 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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.