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


PUBCHEM-ZINC02032125

 MMsINC code: MMs02859170
Type: Neutral
Formula: C20H14N2
SMILES:   N#CC(C(c1c2c(ccc1)cccc2)c1ccccc1)C#N
InChI:   InChI=1/C20H14N2/c21-13-17(14-22)20(16-8-2-1-3-9-16)19-12-6-10-15-7-4-5-11-18(15)19/h1-12,17,20H/t20-/m1/s1

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)=87.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.346 g/mol  logS: -5.45147  SlogP: 4.63507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308983  Sterimol/B1: 2.17842  Sterimol/B2: 4.10651  Sterimol/B3: 5.58304
  Sterimol/B4: 7.58799  Sterimol/L: 12.74 
 
 Surface and Volume Properties
  Accessible surface: 511.998  Positive charged surface: 243.524  Negative charged surface: 260.636  Volume: 286.875
  Hydrophobic surface: 387.868  Hydrophilic surface: 124.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.