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


CHEMDIV-ZINC05050518

MMsINC code: MMs00983358

Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN(Cc1ccccc1)C)COc1c-2cccc1
InChI:   InChI=1/C23H24N2O2S/c1-25(15-17-8-3-2-4-9-17)13-7-12-24-23(26)21-14-18-16-27-20-11-6-5-10-19(20)22(18)28-21/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,24,26)

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)=83.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.7732  SlogP: 5.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02604  Sterimol/B1: 2.26838  Sterimol/B2: 5.21736  Sterimol/B3: 5.47803
  Sterimol/B4: 5.57023  Sterimol/L: 21.5867 
 
 Surface and Volume Properties
  Accessible surface: 699.298  Positive charged surface: 441.492  Negative charged surface: 257.806  Volume: 383.625
  Hydrophobic surface: 621.274  Hydrophilic surface: 78.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00983359
CHEMDIV-ZINC05050518