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


VITASM-ZINC04682581

MMsINC code: MMs03956568

Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(Nc1ccccc1C)\C(=C\c1cc(n(c1C)-c1ncccc1)C)\C#N
InChI:   InChI=1/C22H20N4O/c1-15-8-4-5-9-20(15)25-22(27)19(14-23)13-18-12-16(2)26(17(18)3)21-10-6-7-11-24-21/h4-13H,1-3H3,(H,25,27)/b19-13-

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)=125.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -4.24911  SlogP: 4.34324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580164  Sterimol/B1: 2.37633  Sterimol/B2: 4.91156  Sterimol/B3: 5.7412
  Sterimol/B4: 6.05474  Sterimol/L: 16.6502 
 
 Surface and Volume Properties
  Accessible surface: 626.783  Positive charged surface: 364.485  Negative charged surface: 262.297  Volume: 356.5
  Hydrophobic surface: 523.116  Hydrophilic surface: 103.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.