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


ASINEX-ZINC00993621

 MMsINC code: MMs00227533
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1ccncc1)Cc1ccccc1
InChI:   InChI=1/C23H19N5O3/c29-20(14-25-22(30)17-10-12-24-13-11-17)26-27-21-18-8-4-5-9-19(18)28(23(21)31)15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,30)(H,26,29)/b27-21-

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)=121.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -4.76422  SlogP: 2.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314359  Sterimol/B1: 2.28922  Sterimol/B2: 2.80355  Sterimol/B3: 5.4162
  Sterimol/B4: 9.73089  Sterimol/L: 20.3591 
 
 Surface and Volume Properties
  Accessible surface: 702.855  Positive charged surface: 424.44  Negative charged surface: 278.415  Volume: 385
  Hydrophobic surface: 537.988  Hydrophilic surface: 164.867
 
 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.