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


ASINEX-ZINC04966167

 MMsINC code: MMs00415023
Type: Neutral
Formula: C14H22N4O
SMILES:   O=C(NC(CC)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C14H22N4O/c1-3-11(2)17-13(19)12-6-4-9-18(10-12)14-15-7-5-8-16-14/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H,17,19)/t11-,12-/m1/s1

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)=42.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -2.15451  SlogP: 1.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591551  Sterimol/B1: 2.53587  Sterimol/B2: 2.58247  Sterimol/B3: 3.93998
  Sterimol/B4: 7.85068  Sterimol/L: 14.6445 
 
 Surface and Volume Properties
  Accessible surface: 517.894  Positive charged surface: 404.63  Negative charged surface: 113.263  Volume: 270.375
  Hydrophobic surface: 416.801  Hydrophilic surface: 101.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.