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


CHEMDIV-ZINC06802836

MMsINC code: MMs01029933

Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C(=O)c1c(C)c(n(CC(=O)NCc2cccnc2)c1C)-c1ccccc1)CC
InChI:   InChI=1/C23H25N3O3/c1-4-29-23(28)21-16(2)22(19-10-6-5-7-11-19)26(17(21)3)15-20(27)25-14-18-9-8-12-24-13-18/h5-13H,4,14-15H2,1-3H3,(H,25,27)

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)=88.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.98242  SlogP: 4.19284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679948  Sterimol/B1: 2.25167  Sterimol/B2: 2.31359  Sterimol/B3: 5.91592
  Sterimol/B4: 10.3144  Sterimol/L: 18.6635 
 
 Surface and Volume Properties
  Accessible surface: 701.003  Positive charged surface: 450.53  Negative charged surface: 250.474  Volume: 388
  Hydrophobic surface: 587.865  Hydrophilic surface: 113.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.