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


PUBCHEM-ZINC03698460

 MMsINC code: MMs03047562
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH3+]CCCc1c2c([nH]c1)c(ccc2C)C
InChI:   InChI=1/C13H18N2/c1-9-5-6-10(2)13-12(9)11(8-15-13)4-3-7-14/h5-6,8,15H,3-4,7,14H2,1-2H3/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)=23.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.21294  SlogP: 1.95921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722598  Sterimol/B1: 2.5049  Sterimol/B2: 2.74864  Sterimol/B3: 3.5437
  Sterimol/B4: 7.00875  Sterimol/L: 13.7814 
 
 Surface and Volume Properties
  Accessible surface: 451.808  Positive charged surface: 326.683  Negative charged surface: 120.662  Volume: 225.75
  Hydrophobic surface: 330.88  Hydrophilic surface: 120.928
 
 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:


MMs03047561
PUBCHEM-ZINC03698460