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


PUBCHEM-ZINC02884069

 MMsINC code: MMs02953410
Type: Neutral
Formula: C20H22N4O3
SMILES:   O(CCOCCOc1ccc(cc1)\C=N\n1cnnc1)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O3/c1-17-2-6-19(7-3-17)26-12-10-25-11-13-27-20-8-4-18(5-9-20)14-23-24-15-21-22-16-24/h2-9,14-16H,10-13H2,1H3/b23-14+

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)=104.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.39619  SlogP: 2.94312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463091  Sterimol/B1: 2.33199  Sterimol/B2: 3.97626  Sterimol/B3: 4.14241
  Sterimol/B4: 8.91711  Sterimol/L: 21.8439 
 
 Surface and Volume Properties
  Accessible surface: 719.177  Positive charged surface: 483.595  Negative charged surface: 235.582  Volume: 359.5
  Hydrophobic surface: 630.447  Hydrophilic surface: 88.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.