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


PUBCHEM-ZINC01530408

 MMsINC code: MMs02813320
Type: Neutral
Formula: C8H21N3
SMILES:   N(CCCCN)CCCCN
InChI:   InChI=1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

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)=-10.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.277 g/mol  logS: 0.45272  SlogP: 0.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271974  Sterimol/B1: 2.22837  Sterimol/B2: 2.42509  Sterimol/B3: 2.66486
  Sterimol/B4: 3.0865  Sterimol/L: 16.5894 
 
 Surface and Volume Properties
  Accessible surface: 438.423  Positive charged surface: 388.288  Negative charged surface: 50.1347  Volume: 190.875
  Hydrophobic surface: 284.382  Hydrophilic surface: 154.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02813321
PUBCHEM-ZINC01530408