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


COMGENEX-ZINC04979354

 MMsINC code: MMs01172480
Type: Neutral
Formula: C19H32N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NCCCCC
InChI:   InChI=1/C19H32N2O3/c1-3-5-7-9-13-21(19(23)17-11-15-24-16-17)14-10-18(22)20-12-8-6-4-2/h11,15-16H,3-10,12-14H2,1-2H3,(H,20,22)

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)=55.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -4.71222  SlogP: 3.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312845  Sterimol/B1: 2.20735  Sterimol/B2: 2.47726  Sterimol/B3: 4.1249
  Sterimol/B4: 10.0722  Sterimol/L: 21.1576 
 
 Surface and Volume Properties
  Accessible surface: 692.619  Positive charged surface: 479.593  Negative charged surface: 213.025  Volume: 358.875
  Hydrophobic surface: 558.607  Hydrophilic surface: 134.012
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.