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


CHEMBRIDGE-ZINC02879598

 MMsINC code: MMs00733053
Type: Neutral
Formula: C20H12N2
SMILES:   N#Cc1ccc(cc1)/C(=C/c1c2c(ccc1)cccc2)/C#N
InChI:   InChI=1/C20H12N2/c21-13-15-8-10-16(11-9-15)19(14-22)12-18-6-3-5-17-4-1-2-7-20(17)18/h1-12H/b19-12+

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)=97.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.33 g/mol  logS: -6.24793  SlogP: 4.77567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609488  Sterimol/B1: 3.07712  Sterimol/B2: 3.64489  Sterimol/B3: 3.82151
  Sterimol/B4: 6.99206  Sterimol/L: 16.8279 
 
 Surface and Volume Properties
  Accessible surface: 531.771  Positive charged surface: 254.691  Negative charged surface: 265.751  Volume: 285.625
  Hydrophobic surface: 399.127  Hydrophilic surface: 132.644
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.