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


CHEMBRIDGE-ZINC04032338

 MMsINC code: MMs00760206
Type: Neutral
Formula: C19H21N2+
SMILES:   [nH+]1c2c(n(CC(C)C)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2/c1-15(2)14-21-18-11-7-6-10-17(18)20-19(21)13-12-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3/p+1/b13-12+

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)=39.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -4.48405  SlogP: 4.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441843  Sterimol/B1: 2.29729  Sterimol/B2: 3.66922  Sterimol/B3: 4.4525
  Sterimol/B4: 7.84358  Sterimol/L: 16.0985 
 
 Surface and Volume Properties
  Accessible surface: 545.705  Positive charged surface: 339.605  Negative charged surface: 206.1  Volume: 303
  Hydrophobic surface: 469.777  Hydrophilic surface: 75.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs00760207
CHEMBRIDGE-ZINC04032338