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


PUBCHEM-ZINC01086083

 MMsINC code: MMs02766901
Type: Neutral
Formula: C20H14N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C(/C(=O)Nc1ccccc1)\C#N
InChI:   InChI=1/C20H14N2O2/c21-13-15(20(24)22-16-7-2-1-3-8-16)12-18-17-9-5-4-6-14(17)10-11-19(18)23/h1-12,23H,(H,22,24)/b15-12+

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)=94.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -5.76358  SlogP: 4.09108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605433  Sterimol/B1: 3.49766  Sterimol/B2: 4.65618  Sterimol/B3: 4.68313
  Sterimol/B4: 5.40736  Sterimol/L: 17.1317 
 
 Surface and Volume Properties
  Accessible surface: 561.636  Positive charged surface: 293.586  Negative charged surface: 258.338  Volume: 303.25
  Hydrophobic surface: 431.726  Hydrophilic surface: 129.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.