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


IFLAB-ZINC04139407

 MMsINC code: MMs02021696
Type: Ionized
Formula: C22H32N3OS+
SMILES:   s1cccc1C(N1CC[NH+](CC1)CC)C(NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H31N3OS/c1-5-24-10-12-25(13-11-24)21(20-7-6-14-27-20)18(4)23-22(26)19-9-8-16(2)17(3)15-19/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H,23,26)/p+1/t18-,21-/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)=94.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.584 g/mol  logS: -4.62807  SlogP: 2.54044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513523  Sterimol/B1: 3.31518  Sterimol/B2: 3.43122  Sterimol/B3: 4.24109
  Sterimol/B4: 7.65303  Sterimol/L: 19.8656 
 
 Surface and Volume Properties
  Accessible surface: 684.877  Positive charged surface: 457.917  Negative charged surface: 226.96  Volume: 405.625
  Hydrophobic surface: 589.129  Hydrophilic surface: 95.748
 
 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:


MMs02021695
IFLAB-ZINC04139407