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


PUBCHEM-ZINC03786627

 MMsINC code: MMs03076164
Type: Neutral
Formula: C7H16N2
SMILES:   N1CCCCC1CCN
InChI:   InChI=1/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2/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)=-2.44094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.00476  SlogP: 0.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956637  Sterimol/B1: 2.56901  Sterimol/B2: 2.8159  Sterimol/B3: 3.21967
  Sterimol/B4: 4.81853  Sterimol/L: 11.0028 
 
 Surface and Volume Properties
  Accessible surface: 336.331  Positive charged surface: 289.277  Negative charged surface: 47.0533  Volume: 148.125
  Hydrophobic surface: 253.205  Hydrophilic surface: 83.126
 
 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


MMs03076165
PUBCHEM-ZINC03786627