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


ENAMINE-ZINC03537392

 MMsINC code: MMs01496854
Type: Neutral
Formula: C21H26N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)N2CCC(CC2)C)=O)c1C
InChI:   InChI=1/C21H26N2O5/c1-14-8-10-23(11-9-14)20(24)13-27-21(25)17-4-6-18(7-5-17)26-12-19-15(2)22-28-16(19)3/h4-7,14H,8-13H2,1-3H3

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)=87.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -4.19397  SlogP: 3.55214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047065  Sterimol/B1: 2.30547  Sterimol/B2: 4.00096  Sterimol/B3: 4.78313
  Sterimol/B4: 6.69563  Sterimol/L: 21.8309 
 
 Surface and Volume Properties
  Accessible surface: 693.843  Positive charged surface: 447.113  Negative charged surface: 246.73  Volume: 374.125
  Hydrophobic surface: 564.519  Hydrophilic surface: 129.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.