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


CHEMBRIDGE-ZINC04955190

 MMsINC code: MMs00814882
Type: Neutral
Formula: C28H16N2
SMILES:   n1c2c3c(c4c(c2nc2c5c(c6c(c12)cccc6)cccc5)cccc4)cccc3
InChI:   InChI=1/C28H16N2/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-25(21)29-27-23-15-7-3-11-19(23)20-12-4-8-16-24(20)28(27)30-26/h1-16H

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)=166.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.45 g/mol  logS: -10.0111  SlogP: 7.3958  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40976e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10108  Sterimol/B3: 3.25901
  Sterimol/B4: 8.90011  Sterimol/L: 14.5475 
 
 Surface and Volume Properties
  Accessible surface: 611.913  Positive charged surface: 276.888  Negative charged surface: 290.74  Volume: 369.625
  Hydrophobic surface: 575.701  Hydrophilic surface: 36.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.