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


PUBCHEM-ZINC05843312

 MMsINC code: MMs03412022
Type: Neutral
Formula: C12H20N2O2-2
SMILES:   OC(=O)C1CCCCC1[N-]C1[N-]CCCC1
InChI:   InChI=1/C12H20N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h9-11H,1-8H2,(H,15,16)/q-2/t9-,10+,11+/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)=43.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -0.82977  SlogP: 2.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126112  Sterimol/B1: 2.50524  Sterimol/B2: 2.95949  Sterimol/B3: 4.03698
  Sterimol/B4: 6.487  Sterimol/L: 12.0453 
 
 Surface and Volume Properties
  Accessible surface: 440.629  Positive charged surface: 335.556  Negative charged surface: 105.073  Volume: 226.75
  Hydrophobic surface: 354.567  Hydrophilic surface: 86.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.