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


PUBCHEM-ZINC05510114

 MMsINC code: MMs03291686
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C13H18N2O2/c1-14-6-8-15(9-7-14)13(16)11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3

Download   format file 
Drug Similarity  |  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)=83.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.52213  SlogP: 1.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837582  Sterimol/B1: 2.55321  Sterimol/B2: 2.76437  Sterimol/B3: 4.38775
  Sterimol/B4: 6.04509  Sterimol/L: 13.8982 
 
 Surface and Volume Properties
  Accessible surface: 462.724  Positive charged surface: 368.319  Negative charged surface: 94.4047  Volume: 237.625
  Hydrophobic surface: 415.979  Hydrophilic surface: 46.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03291687
PUBCHEM-ZINC05510114