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


BACHEM-ZINC00399348

 MMsINC code: MMs00482105
Type: Neutral
Formula: C8H16N2O2
SMILES:   O=C(N)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C8H16N2O2/c1-5(2)4-7(8(9)12)10-6(3)11/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t7-/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)=25.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -1.60845  SlogP: 0.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207229  Sterimol/B1: 2.54815  Sterimol/B2: 2.69821  Sterimol/B3: 4.27972
  Sterimol/B4: 6.59718  Sterimol/L: 10.8833 
 
 Surface and Volume Properties
  Accessible surface: 386.859  Positive charged surface: 252.918  Negative charged surface: 133.941  Volume: 177.75
  Hydrophobic surface: 212.054  Hydrophilic surface: 174.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.