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


OAKWOOD-ZINC04290677

 MMsINC code: MMs02551275
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH2+](C(CC)C)CC[NH2+]CC
InChI:   InChI=1/C8H20N2/c1-4-8(3)10-7-6-9-5-2/h8-10H,4-7H2,1-3H3/p+2/t8-/m1/s1

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)=41.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.25904  SlogP: -1.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575065  Sterimol/B1: 2.09301  Sterimol/B2: 2.58818  Sterimol/B3: 3.23189
  Sterimol/B4: 5.7702  Sterimol/L: 13.6035 
 
 Surface and Volume Properties
  Accessible surface: 417.29  Positive charged surface: 350.568  Negative charged surface: 66.7216  Volume: 186.5
  Hydrophobic surface: 298.392  Hydrophilic surface: 118.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02551274
OAKWOOD-ZINC04290677