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


ASINEX-ZINC00830684

 MMsINC code: MMs00185255
Type: Neutral
Formula: C22H20N4O2
SMILES:   Oc1n(nc(C)c1\C=C\1/C(=NN(C/1=O)c1ccccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O2/c1-14-9-11-18(12-10-14)26-22(28)20(16(3)24-26)13-19-15(2)23-25(21(19)27)17-7-5-4-6-8-17/h4-13,28H,1-3H3/b19-13+

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)=150.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.34906  SlogP: 4.00084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622116  Sterimol/B1: 2.41069  Sterimol/B2: 3.39996  Sterimol/B3: 4.08888
  Sterimol/B4: 8.62802  Sterimol/L: 19.5855 
 
 Surface and Volume Properties
  Accessible surface: 651.831  Positive charged surface: 364.311  Negative charged surface: 287.52  Volume: 360.625
  Hydrophobic surface: 561.185  Hydrophilic surface: 90.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.