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


NCID-ZINC01670589

 MMsINC code: MMs02306596
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+

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)=41.8019 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: 0.188349  Sterimol/B1: 2.11753  Sterimol/B2: 2.66856  Sterimol/B3: 4.19301
  Sterimol/B4: 5.00331  Sterimol/L: 10.0222 
 
 Surface and Volume Properties
  Accessible surface: 358.879  Positive charged surface: 300.441  Negative charged surface: 58.4381  Volume: 157.25
  Hydrophobic surface: 219.843  Hydrophilic surface: 139.036
 
 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.