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


NCID-ZINC01678580

 MMsINC code: MMs02313310
Type: Ionized
Formula: C22H27F3N3OS+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH2+]CCN1CCOCC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)10-3-8-26-9-11-27-12-14-29-15-13-27/h1-2,4-7,16,26H,3,8-15H2/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)=114.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.538 g/mol  logS: -4.93044  SlogP: 3.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431329  Sterimol/B1: 2.48113  Sterimol/B2: 3.3217  Sterimol/B3: 3.61765
  Sterimol/B4: 10.884  Sterimol/L: 18.709 
 
 Surface and Volume Properties
  Accessible surface: 699.796  Positive charged surface: 450.702  Negative charged surface: 249.094  Volume: 402.625
  Hydrophobic surface: 517.763  Hydrophilic surface: 182.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02313309
NCID-ZINC01678580