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


COMGENEX-ZINC06773544

 MMsINC code: MMs01205469
Type: Neutral
Formula: C20H28N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2OC)C12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C20H28N2O5/c1-25-13-12-21-18(23)16-14-27-20(10-6-3-7-11-20)22(16)19(24)15-8-4-5-9-17(15)26-2/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H,21,23)/t16-/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)=312.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.60919  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903375  Sterimol/B1: 3.65454  Sterimol/B2: 3.68499  Sterimol/B3: 3.76994
  Sterimol/B4: 7.91554  Sterimol/L: 15.5684 
 
 Surface and Volume Properties
  Accessible surface: 601.854  Positive charged surface: 487.581  Negative charged surface: 114.273  Volume: 356.375
  Hydrophobic surface: 558.809  Hydrophilic surface: 43.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.