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


PUBCHEM-ZINC05458027

 MMsINC code: MMs03275610
Type: Ionized
Formula: C12H20N+
SMILES:   [NH+](C(C(C)C)c1ccccc1)(C)C
InChI:   InChI=1/C12H19N/c1-10(2)12(13(3)4)11-8-6-5-7-9-11/h5-10,12H,1-4H3/p+1/t12-/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)=36.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -1.96269  SlogP: 1.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318801  Sterimol/B1: 2.43779  Sterimol/B2: 2.81136  Sterimol/B3: 4.83568
  Sterimol/B4: 7.26423  Sterimol/L: 11.0773 
 
 Surface and Volume Properties
  Accessible surface: 408.306  Positive charged surface: 313.271  Negative charged surface: 95.0348  Volume: 215.125
  Hydrophobic surface: 333.405  Hydrophilic surface: 74.901
 
 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:


MMs03275609
PUBCHEM-ZINC05458027