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


NCID-ZINC01670588

 MMsINC code: MMs02306595
Type: Neutral
Formula: C6H16N2O2
SMILES:   OCC(NNC(CO)C)C
InChI:   InChI=1/C6H16N2O2/c1-5(3-9)7-8-6(2)4-10/h5-10H,3-4H2,1-2H3/t5-,6-/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)=38.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.87746  SlogP: -1.1578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157871  Sterimol/B1: 1.99881  Sterimol/B2: 2.16549  Sterimol/B3: 3.90074
  Sterimol/B4: 4.64785  Sterimol/L: 10.8741 
 
 Surface and Volume Properties
  Accessible surface: 367.657  Positive charged surface: 300.862  Negative charged surface: 66.7953  Volume: 157.75
  Hydrophobic surface: 214.136  Hydrophilic surface: 153.521
 
 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: no related molecules available.