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


PUBCHEM-ZINC05782118

 MMsINC code: MMs03383783
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH+]1(CCCC1c1c2cc(ccc2[nH]c1)C)C
InChI:   InChI=1/C14H18N2/c1-10-5-6-13-11(8-10)12(9-15-13)14-4-3-7-16(14)2/h5-6,8-9,14-15H,3-4,7H2,1-2H3/p+1/t14-/m0/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)=25.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.54814  SlogP: 1.92142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140062  Sterimol/B1: 2.18423  Sterimol/B2: 3.67842  Sterimol/B3: 4.48089
  Sterimol/B4: 6.96748  Sterimol/L: 12.404 
 
 Surface and Volume Properties
  Accessible surface: 452.355  Positive charged surface: 337.588  Negative charged surface: 111.478  Volume: 236.625
  Hydrophobic surface: 376.02  Hydrophilic surface: 76.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03383782
PUBCHEM-ZINC05782118