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


PUBCHEM-ZINC05725865

 MMsINC code: MMs03360392
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH3+]CCC1c2c(NC1CC=C)cccc2
InChI:   InChI=1/C13H18N2/c1-2-5-12-11(8-9-14)10-6-3-4-7-13(10)15-12/h2-4,6-7,11-12,15H,1,5,8-9,14H2/p+1/t11-,12-/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)=50.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.80011  SlogP: 1.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116725  Sterimol/B1: 2.8547  Sterimol/B2: 3.42866  Sterimol/B3: 5.16812
  Sterimol/B4: 5.5945  Sterimol/L: 12.8686 
 
 Surface and Volume Properties
  Accessible surface: 449.856  Positive charged surface: 327.496  Negative charged surface: 122.359  Volume: 227.5
  Hydrophobic surface: 305.05  Hydrophilic surface: 144.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03360391
PUBCHEM-ZINC05725865