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


PUBCHEM-ZINC05850692

 MMsINC code: MMs03416570
Type: Neutral
Formula: C19H22N3OS+
SMILES:   s1cccc1C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC(C)=C
InChI:   InChI=1/C19H21N3OS/c1-14(2)13-22-16-8-4-3-7-15(16)21-18(22)10-5-11-20-19(23)17-9-6-12-24-17/h3-4,6-9,12H,1,5,10-11,13H2,2H3,(H,20,23)/p+1

Download   format file 
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)=43.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -4.00314  SlogP: 3.72197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654621  Sterimol/B1: 2.93686  Sterimol/B2: 2.97199  Sterimol/B3: 4.42802
  Sterimol/B4: 7.87268  Sterimol/L: 18.1499 
 
 Surface and Volume Properties
  Accessible surface: 623.654  Positive charged surface: 359.145  Negative charged surface: 264.509  Volume: 338.125
  Hydrophobic surface: 493.727  Hydrophilic surface: 129.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.