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


ASINEX-ZINC00280892

 MMsINC code: MMs00107168
Type: Neutral
Formula: C16H20N4O2
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)N1CCOCC1
InChI:   InChI=1/C16H20N4O2/c1-2-4-14-13(3-1)15(19-5-9-21-10-6-19)18-16(17-14)20-7-11-22-12-8-20/h1-4H,5-12H2

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)=146.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.4852  SlogP: 1.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103825  Sterimol/B1: 3.21575  Sterimol/B2: 3.25295  Sterimol/B3: 3.9595
  Sterimol/B4: 8.34601  Sterimol/L: 13.2601 
 
 Surface and Volume Properties
  Accessible surface: 530.19  Positive charged surface: 427.888  Negative charged surface: 99.2571  Volume: 288.125
  Hydrophobic surface: 461.964  Hydrophilic surface: 68.226
 
 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.