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


PUBCHEM-ZINC06500561

 MMsINC code: MMs03769841
Type: Neutral
Formula: C22H22N4
SMILES:   N(/Nc1ccccc1)=C(/N=Nc1c(cc(cc1C)C)C)\c1ccccc1
InChI:   InChI=1/C22H22N4/c1-16-14-17(2)21(18(3)15-16)24-26-22(19-10-6-4-7-11-19)25-23-20-12-8-5-9-13-20/h4-15,23H,1-3H3/b25-22+,26-24+

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)=130.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -6.01981  SlogP: 6.16946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737143  Sterimol/B1: 4.0649  Sterimol/B2: 4.29553  Sterimol/B3: 5.46361
  Sterimol/B4: 7.6506  Sterimol/L: 17.1067 
 
 Surface and Volume Properties
  Accessible surface: 657.215  Positive charged surface: 378.179  Negative charged surface: 279.036  Volume: 358.625
  Hydrophobic surface: 640.095  Hydrophilic surface: 17.12
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.