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


CHEMBRIDGE-ZINC02911985

 MMsINC code: MMs00740773
Type: Neutral
Formula: C22H16N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H16N2O2/c25-21-19-14-8-7-13-18(19)20(15-23-16-9-3-1-4-10-16)22(26)24(21)17-11-5-2-6-12-17/h1-15,23H/b20-15-

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)=124.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -5.63155  SlogP: 4.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389169  Sterimol/B1: 3.28728  Sterimol/B2: 3.67021  Sterimol/B3: 3.88665
  Sterimol/B4: 8.85508  Sterimol/L: 15.6095 
 
 Surface and Volume Properties
  Accessible surface: 591.953  Positive charged surface: 295.348  Negative charged surface: 296.606  Volume: 329.875
  Hydrophobic surface: 540.008  Hydrophilic surface: 51.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00740774
CHEMBRIDGE-ZINC02911985