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


ASINEX-ZINC00845963

 MMsINC code: MMs00190018
Type: Neutral
Formula: C19H26N6O4
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1ccc(OC)cc1OC)N1CCOCC1
InChI:   InChI=1/C19H26N6O4/c1-26-14-3-4-15(16(13-14)27-2)20-17-21-18(24-5-9-28-10-6-24)23-19(22-17)25-7-11-29-12-8-25/h3-4,13H,5-12H2,1-2H3,(H,20,21,22,23)

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)=131.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -4.41428  SlogP: 1.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537423  Sterimol/B1: 2.491  Sterimol/B2: 4.77024  Sterimol/B3: 5.98786
  Sterimol/B4: 7.88083  Sterimol/L: 16.8983 
 
 Surface and Volume Properties
  Accessible surface: 660.825  Positive charged surface: 575.949  Negative charged surface: 84.8754  Volume: 374.625
  Hydrophobic surface: 542.86  Hydrophilic surface: 117.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.