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


PUBCHEM-ZINC00201905

 MMsINC code: MMs02638912
Type: Ionized
Formula: C18H25N2OS+
SMILES:   s1ccc(C)c1C[NH+]1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C18H24N2OS/c1-3-21-17-7-5-4-6-16(17)20-11-9-19(10-12-20)14-18-15(2)8-13-22-18/h4-8,13H,3,9-12,14H2,1-2H3/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)=90.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.477 g/mol  logS: -3.44726  SlogP: 2.62672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729103  Sterimol/B1: 2.49388  Sterimol/B2: 3.27077  Sterimol/B3: 3.70449
  Sterimol/B4: 8.25941  Sterimol/L: 15.8462 
 
 Surface and Volume Properties
  Accessible surface: 577.123  Positive charged surface: 389.855  Negative charged surface: 187.268  Volume: 330.25
  Hydrophobic surface: 532.47  Hydrophilic surface: 44.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02638911
PUBCHEM-ZINC00201905