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


CHEMDIV-ZINC06915348

 MMsINC code: MMs01060929
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1c(ccc1C)CNC(=O)c1cc2c(nc1C)C=CN(Cc1cccnc1)C2=O
InChI:   InChI=1/C22H20N4O3/c1-14-5-6-17(29-14)12-24-21(27)18-10-19-20(25-15(18)2)7-9-26(22(19)28)13-16-4-3-8-23-11-16/h3-11H,12-13H2,1-2H3,(H,24,27)

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)=78.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -3.51691  SlogP: 3.77594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800061  Sterimol/B1: 2.47076  Sterimol/B2: 2.52846  Sterimol/B3: 5.77795
  Sterimol/B4: 9.99364  Sterimol/L: 17.4251 
 
 Surface and Volume Properties
  Accessible surface: 680.157  Positive charged surface: 432.369  Negative charged surface: 247.789  Volume: 368.75
  Hydrophobic surface: 560.507  Hydrophilic surface: 119.65
 
 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.