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


ASINEX-ZINC04719215

 MMsINC code: MMs00365086
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccncc1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H19N5O3/c1-15-6-8-17(9-7-15)25-20(29)14-28-19-5-3-2-4-18(19)21(23(28)31)26-27-22(30)16-10-12-24-13-11-16/h2-13H,14H2,1H3,(H,25,29)(H,27,30)/b26-21+

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)=159.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -5.2941  SlogP: 2.50942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579867  Sterimol/B1: 2.11837  Sterimol/B2: 2.47832  Sterimol/B3: 6.07951
  Sterimol/B4: 7.9039  Sterimol/L: 20.6249 
 
 Surface and Volume Properties
  Accessible surface: 693.985  Positive charged surface: 407.803  Negative charged surface: 286.182  Volume: 384.375
  Hydrophobic surface: 528.893  Hydrophilic surface: 165.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.