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


COMGENEX-ZINC04916869

 MMsINC code: MMs01168260
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)CCCCC)C
InChI:   InChI=1/C19H33N3O2S/c1-5-8-10-12-22(18(24)16(7-3)11-9-6-2)13-17(23)21-19-20-15(4)14-25-19/h14,16H,5-13H2,1-4H3,(H,20,21,23)/t16-/m0/s1

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)=61.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.46951  SlogP: 4.62522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991048  Sterimol/B1: 2.87553  Sterimol/B2: 3.47818  Sterimol/B3: 4.29212
  Sterimol/B4: 12.2929  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 700.821  Positive charged surface: 492.598  Negative charged surface: 208.223  Volume: 383.75
  Hydrophobic surface: 560.061  Hydrophilic surface: 140.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.