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


ACROSORGANICS-ZINC03861628

 MMsINC code: MMs00016025
Type: Neutral
Formula: C17H19N2S+
SMILES:   s1c2cc(ccc2[n+](C)c1-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+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)=89.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -5.0266  SlogP: 4.12642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279989  Sterimol/B1: 2.87162  Sterimol/B2: 3.15066  Sterimol/B3: 3.36883
  Sterimol/B4: 4.77945  Sterimol/L: 17.1612 
 
 Surface and Volume Properties
  Accessible surface: 532.836  Positive charged surface: 367.2  Negative charged surface: 165.636  Volume: 289.875
  Hydrophobic surface: 503.663  Hydrophilic surface: 29.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.