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


PUBCHEM-ZINC05408191

 MMsINC code: MMs03258665
Type: Tautomer
Formula: C20H20N2O3
SMILES:   o1c(nc(/C(=N/Cc2ccc(OC)cc2)/CC)c1O)-c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-3-17(21-13-14-9-11-16(24-2)12-10-14)18-20(23)25-19(22-18)15-7-5-4-6-8-15/h4-12,23H,3,13H2,1-2H3/b21-17-

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)=102.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.41439  SlogP: 4.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188824  Sterimol/B1: 2.25688  Sterimol/B2: 2.92586  Sterimol/B3: 6.44904
  Sterimol/B4: 9.09992  Sterimol/L: 14.3137 
 
 Surface and Volume Properties
  Accessible surface: 610.037  Positive charged surface: 395.273  Negative charged surface: 214.764  Volume: 333.875
  Hydrophobic surface: 487.936  Hydrophilic surface: 122.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03258664
PUBCHEM-ZINC05408191