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


PUBCHEM-ZINC03170878

 MMsINC code: MMs03004659
Type: Neutral
Formula: C28H20N6O2
SMILES:   O=C(N(c1ncccc1)c1ncccc1)c1cc(ccc1)C(=O)N(c1ncccc1)c1ncccc1
InChI:   InChI=1/C28H20N6O2/c35-27(33(23-12-1-5-16-29-23)24-13-2-6-17-30-24)21-10-9-11-22(20-21)28(36)34(25-14-3-7-18-31-25)26-15-4-8-19-32-26/h1-20H

Download   format file 
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)=249.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.508 g/mol  logS: -4.97308  SlogP: 5.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448601  Sterimol/B1: 2.35738  Sterimol/B2: 3.51443  Sterimol/B3: 4.83563
  Sterimol/B4: 8.57462  Sterimol/L: 19.0126 
 
 Surface and Volume Properties
  Accessible surface: 706.351  Positive charged surface: 446.647  Negative charged surface: 259.704  Volume: 439
  Hydrophobic surface: 619.316  Hydrophilic surface: 87.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.