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


ASINEX-ZINC00344326

 MMsINC code: MMs00121579
Type: Tautomer
Formula: C22H18N4
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2Nc1cc(ccc1)C)C#N
InChI:   InChI=1/C22H18N4/c1-14-6-4-7-15(12-14)24-21-17-9-5-8-16(17)18(13-23)22-25-19-10-2-3-11-20(19)26(21)22/h2-4,6-7,10-12,24H,5,8-9H2,1H3

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)=106.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.99817  SlogP: 5.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111675  Sterimol/B1: 2.30151  Sterimol/B2: 2.82496  Sterimol/B3: 4.77845
  Sterimol/B4: 9.26714  Sterimol/L: 14.0568 
 
 Surface and Volume Properties
  Accessible surface: 577.048  Positive charged surface: 349.118  Negative charged surface: 227.93  Volume: 333.5
  Hydrophobic surface: 471.661  Hydrophilic surface: 105.387
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00121578
ASINEX-ZINC00344326