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


CHEMBRIDGE-ZINC04989470

 MMsINC code: MMs00821703
Type: Neutral
Formula: C14H28N2
SMILES:   N1(CCCCC1C)C1CCN(CC1)CCC
InChI:   InChI=1/C14H28N2/c1-3-9-15-11-7-14(8-12-15)16-10-5-4-6-13(16)2/h13-14H,3-12H2,1-2H3/t13-/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)=24.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.54904  SlogP: 2.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115029  Sterimol/B1: 2.62036  Sterimol/B2: 4.21981  Sterimol/B3: 4.63606
  Sterimol/B4: 4.87905  Sterimol/L: 14.7021 
 
 Surface and Volume Properties
  Accessible surface: 479.639  Positive charged surface: 400.259  Negative charged surface: 79.3804  Volume: 257.5
  Hydrophobic surface: 435.811  Hydrophilic surface: 43.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00821704
CHEMBRIDGE-ZINC04989470