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


COMGENEX-ZINC06776494

 MMsINC code: MMs01208731
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCCCC2)C(=O)NCc1occc1
InChI:   InChI=1/C22H26N2O4/c1-16-7-9-17(10-8-16)21(26)24-19(15-28-22(24)11-3-2-4-12-22)20(25)23-14-18-6-5-13-27-18/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,23,25)/t19-/m0/s1

Download   format file 
Drug Similarity  |  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)=282.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.40956  SlogP: 3.67222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844685  Sterimol/B1: 2.13258  Sterimol/B2: 3.6935  Sterimol/B3: 3.96438
  Sterimol/B4: 9.03314  Sterimol/L: 15.8809 
 
 Surface and Volume Properties
  Accessible surface: 603.664  Positive charged surface: 389.294  Negative charged surface: 214.371  Volume: 362.375
  Hydrophobic surface: 557.249  Hydrophilic surface: 46.415
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.