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


PUBCHEM-ZINC01995746

 MMsINC code: MMs02838919
Type: Ionized
Formula: C15H23N2+
SMILES:   [NH+](CCCCCc1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C15H22N2/c1-17(2)11-7-3-4-8-13-12-16-15-10-6-5-9-14(13)15/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3/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)=26.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -2.50207  SlogP: 2.02517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486876  Sterimol/B1: 3.05183  Sterimol/B2: 3.33311  Sterimol/B3: 4.3493
  Sterimol/B4: 4.96409  Sterimol/L: 16.4383 
 
 Surface and Volume Properties
  Accessible surface: 519.18  Positive charged surface: 405.865  Negative charged surface: 109.069  Volume: 263.125
  Hydrophobic surface: 417.131  Hydrophilic surface: 102.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02838918
PUBCHEM-ZINC01995746