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


PUBCHEM-ZINC05965453

 MMsINC code: MMs03465631
Type: Ionized
Formula: C13H14N+
SMILES:   [NH+](CC#C)(C)C1C=Cc2c1cccc2
InChI:   InChI=1/C13H13N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-9,13H,10H2,2H3/p+1/t13-/m1/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)=19.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.262 g/mol  logS: -2.77881  SlogP: 0.997908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198351  Sterimol/B1: 2.55181  Sterimol/B2: 3.61244  Sterimol/B3: 4.36859
  Sterimol/B4: 5.28063  Sterimol/L: 11.5679 
 
 Surface and Volume Properties
  Accessible surface: 414.562  Positive charged surface: 248.705  Negative charged surface: 165.857  Volume: 208.5
  Hydrophobic surface: 359.638  Hydrophilic surface: 54.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs03465630
PUBCHEM-ZINC05965453