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


COMGENEX-ZINC04507872

 MMsINC code: MMs01143081
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C19H33N3O2S/c1-4-7-10-11-18(23)22(13-9-6-3)14-17-21-16(15-25-17)19(24)20-12-8-5-2/h15H,4-14H2,1-3H3,(H,20,24)

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)=21.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -4.26871  SlogP: 4.6484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081825  Sterimol/B1: 2.44655  Sterimol/B2: 5.46352  Sterimol/B3: 6.87225
  Sterimol/B4: 7.88693  Sterimol/L: 20.6542 
 
 Surface and Volume Properties
  Accessible surface: 738.534  Positive charged surface: 534.088  Negative charged surface: 204.446  Volume: 385.25
  Hydrophobic surface: 588.221  Hydrophilic surface: 150.313
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.