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


ASINEX-ZINC01001853

MMsINC code: MMs00227625

Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C1c1cc(OC)c(OC)c(OC)c1)cccc2
InChI:   InChI=1/C25H24N2O4/c1-28-22-13-17(14-23(29-2)24(22)30-3)25-27-20(18-11-7-8-12-21(18)31-25)15-19(26-27)16-9-5-4-6-10-16/h4-14,20,25H,15H2,1-3H3/t20-,25+/m0/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)=157.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.35508  SlogP: 5.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100509  Sterimol/B1: 3.01453  Sterimol/B2: 4.79033  Sterimol/B3: 5.84197
  Sterimol/B4: 7.60559  Sterimol/L: 17.283 
 
 Surface and Volume Properties
  Accessible surface: 684.625  Positive charged surface: 490.635  Negative charged surface: 193.99  Volume: 402.875
  Hydrophobic surface: 643.191  Hydrophilic surface: 41.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.