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


PUBCHEM-ZINC01532826

 MMsINC code: MMs02813744
Type: Neutral
Formula: C9H20N2O2
SMILES:   OC(=O)CCCCCC(N)C(N)C
InChI:   InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/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)=9.64892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -0.29876  SlogP: 0.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043391  Sterimol/B1: 2.56558  Sterimol/B2: 3.1399  Sterimol/B3: 3.3346
  Sterimol/B4: 4.10194  Sterimol/L: 15.6416 
 
 Surface and Volume Properties
  Accessible surface: 440.177  Positive charged surface: 332.408  Negative charged surface: 107.769  Volume: 200.125
  Hydrophobic surface: 223.695  Hydrophilic surface: 216.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02813745
PUBCHEM-ZINC01532826