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


CHEMBLOCK-ZINC06667880

 MMsINC code: MMs00582024
Type: Tautomer
Formula: C8H11N
SMILES:   N(CC#C)(CC#C)CC
InChI:   InChI=1/C8H11N/c1-4-7-9(6-3)8-5-2/h1-2H,6-8H2,3H3

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)=21.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.65294  SlogP: 0.574716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255749  Sterimol/B1: 2.4224  Sterimol/B2: 2.84198  Sterimol/B3: 3.14807
  Sterimol/B4: 5.16632  Sterimol/L: 11.238 
 
 Surface and Volume Properties
  Accessible surface: 340.891  Positive charged surface: 176.924  Negative charged surface: 163.966  Volume: 149.5
  Hydrophobic surface: 271.485  Hydrophilic surface: 69.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00582023
CHEMBLOCK-ZINC06667880