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


PUBCHEM-ZINC04672176

 MMsINC code: MMs03151471
Type: Neutral
Formula: C22H16N2O
SMILES:   o1c(nnc1\C=C\c1ccccc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O/c1-3-7-17(8-4-1)11-16-21-23-24-22(25-21)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H/b16-11+

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)=98.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -7.85739  SlogP: 5.574  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.90301e-07  Sterimol/B1: 2.10005  Sterimol/B2: 2.10401  Sterimol/B3: 3.37856
  Sterimol/B4: 5.08377  Sterimol/L: 21.8464 
 
 Surface and Volume Properties
  Accessible surface: 612.354  Positive charged surface: 285.942  Negative charged surface: 315.792  Volume: 326.25
  Hydrophobic surface: 542.337  Hydrophilic surface: 70.017
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.