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


CHEMBRIDGE-ZINC03904646

 MMsINC code: MMs00757403
Type: Neutral
Formula: C19H21N2+
SMILES:   [nH+]1c2c(n(CCCC)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2/c1-2-3-15-21-18-12-8-7-11-17(18)20-19(21)14-13-16-9-5-4-6-10-16/h4-14H,2-3,15H2,1H3/p+1/b14-13+

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)=34.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -4.7975  SlogP: 4.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585252  Sterimol/B1: 2.16184  Sterimol/B2: 2.52702  Sterimol/B3: 4.1642
  Sterimol/B4: 10.3443  Sterimol/L: 16.0094 
 
 Surface and Volume Properties
  Accessible surface: 575.096  Positive charged surface: 367.817  Negative charged surface: 207.279  Volume: 304.125
  Hydrophobic surface: 507.042  Hydrophilic surface: 68.054
 
 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


MMs00757404
CHEMBRIDGE-ZINC03904646