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


PUBCHEM-ZINC05899977

 MMsINC code: MMs03435515
Type: Neutral
Formula: C9H18N2O2
SMILES:   O=C(NCC(CNC(=O)C)(C)C)C
InChI:   InChI=1/C9H18N2O2/c1-7(12)10-5-9(3,4)6-11-8(2)13/h5-6H2,1-4H3,(H,10,12)(H,11,13)

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)=16.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.55571  SlogP: 0.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082237  Sterimol/B1: 2.72953  Sterimol/B2: 3.62386  Sterimol/B3: 3.6244
  Sterimol/B4: 3.82347  Sterimol/L: 14.4698 
 
 Surface and Volume Properties
  Accessible surface: 422.196  Positive charged surface: 279.553  Negative charged surface: 142.643  Volume: 197.5
  Hydrophobic surface: 297.371  Hydrophilic surface: 124.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.