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


NCID-ZINC01852039

 MMsINC code: MMs02371695
Type: Neutral
Formula: C14H19N2O+
SMILES:   O(CC)c1ccc(cc1)-c1[n+](n(C)c(c1)C)C
InChI:   InChI=1/C14H19N2O/c1-5-17-13-8-6-12(7-9-13)14-10-11(2)15(3)16(14)4/h6-10H,5H2,1-4H3/q+1

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)=99.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.67071  SlogP: 2.94212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195531  Sterimol/B1: 2.59044  Sterimol/B2: 2.67374  Sterimol/B3: 4.20647
  Sterimol/B4: 4.26563  Sterimol/L: 15.5934 
 
 Surface and Volume Properties
  Accessible surface: 491.307  Positive charged surface: 359.916  Negative charged surface: 131.39  Volume: 248.125
  Hydrophobic surface: 425.606  Hydrophilic surface: 65.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.