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


CHEMSTAR-ZINC04059920

 MMsINC code: MMs01090850
Type: Neutral
Formula: C28H22N4O
SMILES:   O(c1cc2nc([nH]c2cc1)Cc1ccccc1)c1cc2nc([nH]c2cc1)Cc1ccccc1
InChI:   InChI=1/C28H22N4O/c1-3-7-19(8-4-1)15-27-29-23-13-11-21(17-25(23)31-27)33-22-12-14-24-26(18-22)32-28(30-24)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2,(H,29,31)(H,30,32)

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)=99.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.511 g/mol  logS: -7.27649  SlogP: 6.41304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809018  Sterimol/B1: 2.52057  Sterimol/B2: 4.29091  Sterimol/B3: 5.49537
  Sterimol/B4: 9.83526  Sterimol/L: 20.3351 
 
 Surface and Volume Properties
  Accessible surface: 761.416  Positive charged surface: 461.209  Negative charged surface: 300.207  Volume: 420
  Hydrophobic surface: 686.079  Hydrophilic surface: 75.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.