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


ASINEX-ZINC00045595

 MMsINC code: MMs00063960
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2NCc1ccccc1
InChI:   InChI=1/C22H20N4/c1-3-17-15(2)18(13-23)22-25-19-11-7-8-12-20(19)26(22)21(17)24-14-16-9-5-4-6-10-16/h4-12,24H,3,14H2,1-2H3

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)=117.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -5.57033  SlogP: 4.98178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452604  Sterimol/B1: 2.25809  Sterimol/B2: 2.48665  Sterimol/B3: 3.45862
  Sterimol/B4: 10.841  Sterimol/L: 15.9627 
 
 Surface and Volume Properties
  Accessible surface: 574.808  Positive charged surface: 309.098  Negative charged surface: 265.71  Volume: 343
  Hydrophobic surface: 447.103  Hydrophilic surface: 127.705
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00063959
ASINEX-ZINC00045595