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


NCID-ZINC01564885

 MMsINC code: MMs02226495
Type: Neutral
Formula: C31H26N2
SMILES:   N#CC(CCCC(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H26N2/c32-24-30(26-14-5-1-6-15-26,27-16-7-2-8-17-27)22-13-23-31(25-33,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h1-12,14-21H,13,22-23H2

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)=162.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.563 g/mol  logS: -7.95682  SlogP: 7.17647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21206  Sterimol/B1: 3.23224  Sterimol/B2: 4.51277  Sterimol/B3: 6.50768
  Sterimol/B4: 8.06153  Sterimol/L: 16.8626 
 
 Surface and Volume Properties
  Accessible surface: 702.407  Positive charged surface: 374.778  Negative charged surface: 327.629  Volume: 445.125
  Hydrophobic surface: 620.551  Hydrophilic surface: 81.856
 
 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.