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


ENAMINE-ZINC06831419

 MMsINC code: MMs01701188
Type: Ionized
Formula: C17H28N3OS+
SMILES:   S=C(Nc1ccc(cc1)CC)NCC([NH+]1CCOCC1)(C)C
InChI:   InChI=1/C17H27N3OS/c1-4-14-5-7-15(8-6-14)19-16(22)18-13-17(2,3)20-9-11-21-12-10-20/h5-8H,4,9-13H2,1-3H3,(H2,18,19,22)/p+1

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)=80.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -4.45337  SlogP: 1.22907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945903  Sterimol/B1: 3.50253  Sterimol/B2: 3.71295  Sterimol/B3: 4.6303
  Sterimol/B4: 5.72031  Sterimol/L: 16.7056 
 
 Surface and Volume Properties
  Accessible surface: 585.967  Positive charged surface: 424.041  Negative charged surface: 161.926  Volume: 339
  Hydrophobic surface: 455.02  Hydrophilic surface: 130.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01701187
ENAMINE-ZINC06831419