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


ASINEX-ZINC00876717

 MMsINC code: MMs00204040
Type: Neutral
Formula: C23H19N3O5
SMILES:   O\1c2cc(O)ccc2C=C(C(=O)Nc2ncccc2)/C/1=N/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H19N3O5/c1-29-18-9-7-15(12-20(18)30-2)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-8-16(27)13-19(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-

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)=117.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.48758  SlogP: 3.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126976  Sterimol/B1: 2.34443  Sterimol/B2: 2.54242  Sterimol/B3: 6.79232
  Sterimol/B4: 11.2888  Sterimol/L: 16.5105 
 
 Surface and Volume Properties
  Accessible surface: 706.426  Positive charged surface: 490.479  Negative charged surface: 215.947  Volume: 379.625
  Hydrophobic surface: 576.07  Hydrophilic surface: 130.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.