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


COMGENEX-ZINC00698709

 MMsINC code: MMs01125044
Type: Neutral
Formula: C19H26N2O5
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)N1CCC(CC1)C(OCC)=O)C1CC1
InChI:   InChI=1/C19H26N2O5/c1-2-26-19(24)14-5-9-20(10-6-14)17(22)7-11-21(16-3-4-16)18(23)15-8-12-25-13-15/h8,12-14,16H,2-7,9-11H2,1H3

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)=118.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -2.56879  SlogP: 2.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908853  Sterimol/B1: 2.3527  Sterimol/B2: 4.17197  Sterimol/B3: 5.53446
  Sterimol/B4: 6.74876  Sterimol/L: 17.4257 
 
 Surface and Volume Properties
  Accessible surface: 643.107  Positive charged surface: 427.416  Negative charged surface: 215.691  Volume: 350.75
  Hydrophobic surface: 490.88  Hydrophilic surface: 152.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.