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


PUBCHEM-ZINC05965193

 MMsINC code: MMs03465488
Type: Neutral
Formula: C7H13N
SMILES:   N(C)(C)C1CCC=C1
InChI:   InChI=1/C7H13N/c1-8(2)7-5-3-4-6-7/h3,5,7H,4,6H2,1-2H3/t7-/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)=18.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.22678  SlogP: 1.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112729  Sterimol/B1: 2.31336  Sterimol/B2: 2.38699  Sterimol/B3: 3.0817
  Sterimol/B4: 5.03282  Sterimol/L: 8.97827 
 
 Surface and Volume Properties
  Accessible surface: 305.61  Positive charged surface: 251.846  Negative charged surface: 53.7633  Volume: 133.75
  Hydrophobic surface: 267.61  Hydrophilic surface: 38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03465489
PUBCHEM-ZINC05965193