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


IFLAB-ZINC04139351

MMsINC code: MMs02021626

Type: Ionized
Formula: C20H28N3OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H27N3OS/c1-15-6-8-17(9-7-15)20(24)21-16(2)19(18-5-4-14-25-18)23-12-10-22(3)11-13-23/h4-9,14,16,19H,10-13H2,1-3H3,(H,21,24)/p+1/t16-,19-/m0/s1

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)=72.5136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -3.82694  SlogP: 1.84192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185502  Sterimol/B1: 4.20695  Sterimol/B2: 4.62925  Sterimol/B3: 5.28615
  Sterimol/B4: 7.70738  Sterimol/L: 14.6859 
 
 Surface and Volume Properties
  Accessible surface: 627.774  Positive charged surface: 451.091  Negative charged surface: 176.683  Volume: 368.5
  Hydrophobic surface: 584.118  Hydrophilic surface: 43.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02021625
IFLAB-ZINC04139351