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


PHARMEK-ZINC01271265

 MMsINC code: MMs02620129
Type: Neutral
Formula: C23H20N4O3
SMILES:   Oc1c(cc(cc1\C=N\NC(=O)c1ccccc1)C)\C=N/NC(=O)c1ccccc1
InChI:   InChI=1/C23H20N4O3/c1-16-12-19(14-24-26-22(29)17-8-4-2-5-9-17)21(28)20(13-16)15-25-27-23(30)18-10-6-3-7-11-18/h2-15,28H,1H3,(H,26,29)(H,27,30)/b24-14-,25-15+

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)=176.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.80339  SlogP: 3.22842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323533  Sterimol/B1: 2.20005  Sterimol/B2: 2.34609  Sterimol/B3: 5.17802
  Sterimol/B4: 7.24768  Sterimol/L: 22.4587 
 
 Surface and Volume Properties
  Accessible surface: 687.638  Positive charged surface: 392.709  Negative charged surface: 294.929  Volume: 382.5
  Hydrophobic surface: 509.634  Hydrophilic surface: 178.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.