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


ASINEX-ZINC04967607

 MMsINC code: MMs00416460
Type: Neutral
Formula: C13H20N4O
SMILES:   O=C(NCCC)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C13H20N4O/c1-2-6-14-12(18)11-4-9-17(10-5-11)13-15-7-3-8-16-13/h3,7-8,11H,2,4-6,9-10H2,1H3,(H,14,18)

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)=38.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.33 g/mol  logS: -1.8273  SlogP: 1.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295844  Sterimol/B1: 2.9428  Sterimol/B2: 3.00226  Sterimol/B3: 3.49627
  Sterimol/B4: 4.68682  Sterimol/L: 17.5005 
 
 Surface and Volume Properties
  Accessible surface: 508.6  Positive charged surface: 412.871  Negative charged surface: 95.7295  Volume: 252.5
  Hydrophobic surface: 414.465  Hydrophilic surface: 94.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.