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


PUBCHEM-ZINC06584947

 MMsINC code: MMs03809588
Type: Neutral
Formula: C13H23N5
SMILES:   n1c(NCCCCN2CCCCC2)ccnc1N
InChI:   InChI=1/C13H23N5/c14-13-16-8-6-12(17-13)15-7-2-5-11-18-9-3-1-4-10-18/h6,8H,1-5,7,9-11H2,(H3,14,15,16,17)

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)=-18.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.362 g/mol  logS: -1.77366  SlogP: 1.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263512  Sterimol/B1: 2.86981  Sterimol/B2: 3.11997  Sterimol/B3: 3.5384
  Sterimol/B4: 4.74982  Sterimol/L: 18.0268 
 
 Surface and Volume Properties
  Accessible surface: 526.409  Positive charged surface: 441.785  Negative charged surface: 84.624  Volume: 262.5
  Hydrophobic surface: 383.938  Hydrophilic surface: 142.471
 
 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


MMs03809589
PUBCHEM-ZINC06584947