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


PUBCHEM-ZINC06580224

 MMsINC code: MMs03806930
Type: Neutral
Formula: C20H26N2O4
SMILES:   O1C(CO)C(OCc2ccccc2)C(N)C(N)C1OCc1ccccc1
InChI:   InChI=1/C20H26N2O4/c21-17-18(22)20(25-13-15-9-5-2-6-10-15)26-16(11-23)19(17)24-12-14-7-3-1-4-8-14/h1-10,16-20,23H,11-13,21-22H2/t16-,17+,18-,19-,20-/m1/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)=106.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.76401  SlogP: 1.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415364  Sterimol/B1: 2.89049  Sterimol/B2: 3.75003  Sterimol/B3: 4.90241
  Sterimol/B4: 5.35487  Sterimol/L: 20.306 
 
 Surface and Volume Properties
  Accessible surface: 656.97  Positive charged surface: 440.885  Negative charged surface: 216.085  Volume: 356.5
  Hydrophobic surface: 499.524  Hydrophilic surface: 157.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03806931
PUBCHEM-ZINC06580224