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


PUBCHEM-ZINC06855271

 MMsINC code: MMs03875124
Type: Neutral
Formula: C9H20N2O
SMILES:   OCC1CCCN(C1)CCCN
InChI:   InChI=1/C9H20N2O/c10-4-2-6-11-5-1-3-9(7-11)8-12/h9,12H,1-8,10H2/t9-/m0/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)=8.76002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: 0.19227  SlogP: 0.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608408  Sterimol/B1: 2.4796  Sterimol/B2: 2.79713  Sterimol/B3: 3.13525
  Sterimol/B4: 5.58684  Sterimol/L: 13.9995 
 
 Surface and Volume Properties
  Accessible surface: 405.753  Positive charged surface: 357.344  Negative charged surface: 48.4095  Volume: 190.125
  Hydrophobic surface: 290.103  Hydrophilic surface: 115.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03875125
PUBCHEM-ZINC06855271