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


PUBCHEM-ZINC06392993

 MMsINC code: MMs03703994
Type: Neutral
Formula: C23H22N4O3
SMILES:   O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C23H22N4O3/c28-19(14-27-16-24-21-8-4-5-9-22(21)27)15-30-20-12-10-18(11-13-20)26-23(29)25-17-6-2-1-3-7-17/h1-13,16,19,28H,14-15H2,(H2,25,26,29)/t19-/m1/s1

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)=100.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.20794  SlogP: 4.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369173  Sterimol/B1: 2.63056  Sterimol/B2: 3.50706  Sterimol/B3: 4.62904
  Sterimol/B4: 6.98523  Sterimol/L: 22.7165 
 
 Surface and Volume Properties
  Accessible surface: 716.015  Positive charged surface: 434.747  Negative charged surface: 281.268  Volume: 387.125
  Hydrophobic surface: 584.227  Hydrophilic surface: 131.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.