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


CHEMBRIDGE-ZINC01108713

 MMsINC code: MMs00660996
Type: Neutral
Formula: C26H21N5O
SMILES:   O=C(Nc1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccccc2)cc1)C
InChI:   InChI=1/C26H21N5O/c1-18(32)29-20-12-14-21(15-13-20)30-25-24-23(19-8-4-2-5-9-19)16-31(26(24)28-17-27-25)22-10-6-3-7-11-22/h2-17H,1H3,(H,29,32)(H,27,28,30)

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)=131.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.488 g/mol  logS: -8.09998  SlogP: 5.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037501  Sterimol/B1: 2.96547  Sterimol/B2: 3.57764  Sterimol/B3: 3.79685
  Sterimol/B4: 8.94202  Sterimol/L: 20.3804 
 
 Surface and Volume Properties
  Accessible surface: 711.294  Positive charged surface: 419.9  Negative charged surface: 286.267  Volume: 408.5
  Hydrophobic surface: 602.749  Hydrophilic surface: 108.545
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.