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


ENAMINE-ZINC06651890

 MMsINC code: MMs01692502
Type: Neutral
Formula: C21H28N2OS
SMILES:   s1c2c(nc1CC1(CCCC1)C(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C21H28N2OS/c24-20(22-16-9-3-1-2-4-10-16)21(13-7-8-14-21)15-19-23-17-11-5-6-12-18(17)25-19/h5-6,11-12,16H,1-4,7-10,13-15H2,(H,22,24)

Download   format file 
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)=68.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -5.30963  SlogP: 5.23817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158247  Sterimol/B1: 2.80533  Sterimol/B2: 3.6025  Sterimol/B3: 4.0328
  Sterimol/B4: 11.1598  Sterimol/L: 13.2097 
 
 Surface and Volume Properties
  Accessible surface: 589.093  Positive charged surface: 396.585  Negative charged surface: 192.508  Volume: 357.375
  Hydrophobic surface: 561.979  Hydrophilic surface: 27.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.