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


OAKWOOD-ZINC04290678

 MMsINC code: MMs02551276
Type: Neutral
Formula: C8H20N2
SMILES:   N(C(CC)C)CCNCC
InChI:   InChI=1/C8H20N2/c1-4-8(3)10-7-6-9-5-2/h8-10H,4-7H2,1-3H3/t8-/m0/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)=3.83993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.30782  SlogP: 0.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057656  Sterimol/B1: 2.07188  Sterimol/B2: 2.59136  Sterimol/B3: 3.21631
  Sterimol/B4: 5.81049  Sterimol/L: 13.2655 
 
 Surface and Volume Properties
  Accessible surface: 405.577  Positive charged surface: 324.819  Negative charged surface: 80.758  Volume: 179.375
  Hydrophobic surface: 311.278  Hydrophilic surface: 94.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02551277
OAKWOOD-ZINC04290678