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


PUBCHEM-ZINC04202801

 MMsINC code: MMs03099060
Type: Neutral
Formula: C6H14N2O
SMILES:   O1CCNCC1CCN
InChI:   InChI=1/C6H14N2O/c7-2-1-6-5-8-3-4-9-6/h6,8H,1-5,7H2/t6-/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)=25.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.45791  SlogP: -0.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100929  Sterimol/B1: 2.56023  Sterimol/B2: 3.12956  Sterimol/B3: 3.52142
  Sterimol/B4: 3.95091  Sterimol/L: 10.9835 
 
 Surface and Volume Properties
  Accessible surface: 329.247  Positive charged surface: 295.836  Negative charged surface: 33.4113  Volume: 140.125
  Hydrophobic surface: 227.044  Hydrophilic surface: 102.203
 
 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


MMs03099061
PUBCHEM-ZINC04202801