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


PUBCHEM-ZINC00383140

MMsINC code: MMs02668181

Type: Neutral
Formula: C12H17N2O2+
SMILES:   O1CCCC1CNC(=O)c1ccc[n+](c1)C
InChI:   InChI=1/C12H16N2O2/c1-14-6-2-4-10(9-14)12(15)13-8-11-5-3-7-16-11/h2,4,6,9,11H,3,5,7-8H2,1H3/p+1/t11-/m0/s1

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)=50.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -0.83751  SlogP: 0.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278167  Sterimol/B1: 2.86992  Sterimol/B2: 3.0556  Sterimol/B3: 3.24515
  Sterimol/B4: 5.27731  Sterimol/L: 15.3287 
 
 Surface and Volume Properties
  Accessible surface: 465.22  Positive charged surface: 376.804  Negative charged surface: 88.4156  Volume: 225.125
  Hydrophobic surface: 356.189  Hydrophilic surface: 109.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.