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


PUBCHEM-ZINC05966331

 MMsINC code: MMs03466123
Type: Ionized
Formula: C13H18N+
SMILES:   [NH+]1(C/C(/CCC1)=C/c1ccccc1)C
InChI:   InChI=1/C13H17N/c1-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3/p+1/b13-10-

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)=21.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.294 g/mol  logS: -1.97988  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158466  Sterimol/B1: 2.00064  Sterimol/B2: 3.47191  Sterimol/B3: 3.86012
  Sterimol/B4: 6.83946  Sterimol/L: 12.0507 
 
 Surface and Volume Properties
  Accessible surface: 429.221  Positive charged surface: 328.295  Negative charged surface: 100.926  Volume: 216.625
  Hydrophobic surface: 388.374  Hydrophilic surface: 40.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03466122
PUBCHEM-ZINC05966331