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


ASINEX-ZINC03461851

 MMsINC code: MMs00288803
Type: Neutral
Formula: C15H20N2O3
SMILES:   O(CCOCCn1ccnc1)c1ccc(OCC)cc1
InChI:   InChI=1/C15H20N2O3/c1-2-19-14-3-5-15(6-4-14)20-12-11-18-10-9-17-8-7-16-13-17/h3-8,13H,2,9-12H2,1H3

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)=58.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.24806  SlogP: 2.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295634  Sterimol/B1: 2.636  Sterimol/B2: 3.99868  Sterimol/B3: 4.06858
  Sterimol/B4: 4.20533  Sterimol/L: 20.1681 
 
 Surface and Volume Properties
  Accessible surface: 584.556  Positive charged surface: 444.309  Negative charged surface: 140.247  Volume: 279.375
  Hydrophobic surface: 507.257  Hydrophilic surface: 77.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.