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


NCID-ZINC01641394

 MMsINC code: MMs02283377
Type: Neutral
Formula: C8H17N
SMILES:   N1(CCCCC1)CCC
InChI:   InChI=1/C8H17N/c1-2-6-9-7-4-3-5-8-9/h2-8H2,1H3

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)=2.78978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.77156  SlogP: 1.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102085  Sterimol/B1: 2.92952  Sterimol/B2: 2.99358  Sterimol/B3: 3.80131
  Sterimol/B4: 3.81137  Sterimol/L: 11.2117 
 
 Surface and Volume Properties
  Accessible surface: 344.052  Positive charged surface: 289.364  Negative charged surface: 54.6882  Volume: 154.875
  Hydrophobic surface: 319.117  Hydrophilic surface: 24.935
 
 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:  
   

Ions/Tautomers related molecules


MMs02283378
NCID-ZINC01641394