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


CHEMSTAR-ZINC04044749

 MMsINC code: MMs01089233
Type: Neutral
Formula: C26H24N4O2
SMILES:   Oc1c2c(cccc2)c(N=Nc2cc(ccc2)C)cc1C(=O)Nc1ccccc1N(C)C
InChI:   InChI=1/C26H24N4O2/c1-17-9-8-10-18(15-17)28-29-23-16-21(25(31)20-12-5-4-11-19(20)23)26(32)27-22-13-6-7-14-24(22)30(2)3/h4-16,31H,1-3H3,(H,27,32)/b29-28+

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)=188.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -7.16493  SlogP: 6.58752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421696  Sterimol/B1: 2.10099  Sterimol/B2: 2.78826  Sterimol/B3: 4.50948
  Sterimol/B4: 13.5714  Sterimol/L: 17.0311 
 
 Surface and Volume Properties
  Accessible surface: 731.45  Positive charged surface: 447.459  Negative charged surface: 272.806  Volume: 415.875
  Hydrophobic surface: 673.83  Hydrophilic surface: 57.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.