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


CHEMDIV-ZINC07004095

 MMsINC code: MMs01070288
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O2/c1-14-9-11-17(12-10-14)27-22-21(16(3)26-27)18(13-15(2)24-22)23(28)25-19-7-5-6-8-20(19)29-4/h5-13H,1-4H3,(H,25,28)

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)=138.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -6.48546  SlogP: 4.60666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687235  Sterimol/B1: 4.17411  Sterimol/B2: 4.49542  Sterimol/B3: 4.90958
  Sterimol/B4: 6.02294  Sterimol/L: 19.5477 
 
 Surface and Volume Properties
  Accessible surface: 683.776  Positive charged surface: 439.11  Negative charged surface: 238.986  Volume: 377
  Hydrophobic surface: 642.708  Hydrophilic surface: 41.068
 
 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.