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


PUBCHEM-ZINC02013052

 MMsINC code: MMs02850329
Type: Neutral
Formula: C13H25N5
SMILES:   n1c(nc(nc1NCC(C)C)NCC(C)C)CC
InChI:   InChI=1/C13H25N5/c1-6-11-16-12(14-7-9(2)3)18-13(17-11)15-8-10(4)5/h9-10H,6-8H2,1-5H3,(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)=-47.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -2.90216  SlogP: 2.56977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790701  Sterimol/B1: 2.57233  Sterimol/B2: 2.67838  Sterimol/B3: 3.42612
  Sterimol/B4: 10.2526  Sterimol/L: 13.9787 
 
 Surface and Volume Properties
  Accessible surface: 560.513  Positive charged surface: 424.984  Negative charged surface: 135.529  Volume: 272.125
  Hydrophobic surface: 374.146  Hydrophilic surface: 186.367
 
 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.