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


PUBCHEM-ZINC06858926

 MMsINC code: MMs03878459
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)c1ccc(N2CCN(CC2)C(C)C)cc1
InChI:   InChI=1/C14H20N2O2/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(4-6-13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)

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)=122.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.98284  SlogP: 1.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566382  Sterimol/B1: 2.477  Sterimol/B2: 3.3326  Sterimol/B3: 4.28507
  Sterimol/B4: 4.69649  Sterimol/L: 15.922 
 
 Surface and Volume Properties
  Accessible surface: 479.655  Positive charged surface: 333.475  Negative charged surface: 146.18  Volume: 252.25
  Hydrophobic surface: 329.568  Hydrophilic surface: 150.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.