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


IBS-ZINC05156892

 MMsINC code: MMs01925414
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C20H22N2O4/c1-5-26-14-7-8-15(16(23)11-14)20-19(12(2)21-22-20)13-6-9-17(24-3)18(10-13)25-4/h6-11,23H,5H2,1-4H3,(H,21,22)

Download   format file 
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)=114.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.07227  SlogP: 4.17362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192731  Sterimol/B1: 4.18718  Sterimol/B2: 5.02897  Sterimol/B3: 5.7055
  Sterimol/B4: 7.20035  Sterimol/L: 14.8026 
 
 Surface and Volume Properties
  Accessible surface: 635.899  Positive charged surface: 467.566  Negative charged surface: 168.334  Volume: 342.875
  Hydrophobic surface: 483.362  Hydrophilic surface: 152.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.