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


PUBCHEM-ZINC03634566

 MMsINC code: MMs03028969
Type: Ionized
Formula: C15H22N+
SMILES:   [NH+](CCC=1c2c(CC=1)cccc2)(CC)CC
InChI:   InChI=1/C15H21N/c1-3-16(4-2)12-11-14-10-9-13-7-5-6-8-15(13)14/h5-8,10H,3-4,9,11-12H2,1-2H3/p+1

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)=41.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.78101  SlogP: 1.94087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061141  Sterimol/B1: 2.52035  Sterimol/B2: 3.42039  Sterimol/B3: 4.07894
  Sterimol/B4: 6.07859  Sterimol/L: 13.6903 
 
 Surface and Volume Properties
  Accessible surface: 482.733  Positive charged surface: 347.741  Negative charged surface: 134.992  Volume: 251.125
  Hydrophobic surface: 409.398  Hydrophilic surface: 73.335
 
 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:


MMs03028968
PUBCHEM-ZINC03634566