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


COMGENEX-ZINC06696064

 MMsINC code: MMs01187791
Type: Neutral
Formula: C21H22N4O
SMILES:   O=C(NCCNc1nc(nc2c1cccc2)-c1ccccc1)C1CCC1
InChI:   InChI=1/C21H22N4O/c26-21(16-9-6-10-16)23-14-13-22-20-17-11-4-5-12-18(17)24-19(25-20)15-7-2-1-3-8-15/h1-5,7-8,11-12,16H,6,9-10,13-14H2,(H,23,26)(H,22,24,25)

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)=72.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -5.92445  SlogP: 3.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185586  Sterimol/B1: 2.53578  Sterimol/B2: 2.76123  Sterimol/B3: 3.08232
  Sterimol/B4: 11.5718  Sterimol/L: 17.1496 
 
 Surface and Volume Properties
  Accessible surface: 648.693  Positive charged surface: 276.431  Negative charged surface: 193.758  Volume: 346.875
  Hydrophobic surface: 568.777  Hydrophilic surface: 79.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.