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


ASINEX-ZINC00818586

 MMsINC code: MMs00179966
Type: Neutral
Formula: C13H24N6
SMILES:   n1c(nc(nc1NC(C)(C)C)NCC)N1CCCC1
InChI:   InChI=1/C13H24N6/c1-5-14-10-15-11(18-13(2,3)4)17-12(16-10)19-8-6-7-9-19/h5-9H2,1-4H3,(H2,14,15,16,17,18)

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)=3.69877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -3.63697  SlogP: 2.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780343  Sterimol/B1: 1.969  Sterimol/B2: 3.36974  Sterimol/B3: 3.82827
  Sterimol/B4: 9.45817  Sterimol/L: 13.656 
 
 Surface and Volume Properties
  Accessible surface: 525.191  Positive charged surface: 419.179  Negative charged surface: 106.012  Volume: 274
  Hydrophobic surface: 357.757  Hydrophilic surface: 167.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.