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


PUBCHEM-ZINC03707130

 MMsINC code: MMs03052010
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1cccc1C(N1CCCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C20H28N2O2S/c1-3-23-17-9-8-16(15-18(17)24-4-2)20(19-7-5-14-25-19)22-12-6-10-21-11-13-22/h5,7-9,14-15,20-21H,3-4,6,10-13H2,1-2H3/t20-/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)=106.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -3.70363  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232444  Sterimol/B1: 2.40741  Sterimol/B2: 4.5318  Sterimol/B3: 5.68298
  Sterimol/B4: 8.89912  Sterimol/L: 14.6304 
 
 Surface and Volume Properties
  Accessible surface: 646.79  Positive charged surface: 476.196  Negative charged surface: 170.594  Volume: 361.375
  Hydrophobic surface: 561.111  Hydrophilic surface: 85.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03052011
PUBCHEM-ZINC03707130