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


PUBCHEM-ZINC05113211

 MMsINC code: MMs03201566
Type: Neutral
Formula: C12H30N8
SMILES:   N(CCCCNCCCN=C(N)N)CCCN=C(N)N
InChI:   InChI=1/C12H30N8/c13-11(14)19-9-3-7-17-5-1-2-6-18-8-4-10-20-12(15)16/h17-18H,1-10H2,(H4,13,14,19)(H4,15,16,20)

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)=-52.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.428 g/mol  logS: -0.57258  SlogP: -1.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231835  Sterimol/B1: 2.37561  Sterimol/B2: 2.63304  Sterimol/B3: 3.47202
  Sterimol/B4: 4.1307  Sterimol/L: 23.6155 
 
 Surface and Volume Properties
  Accessible surface: 654.104  Positive charged surface: 561.048  Negative charged surface: 93.0564  Volume: 304.25
  Hydrophobic surface: 327.726  Hydrophilic surface: 326.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03201567
PUBCHEM-ZINC05113211