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


ENAMINE-ZINC03470339

 MMsINC code: MMs01461089
Type: Neutral
Formula: C23H30N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)N(CC)C2CCCCC2)=O)c1C
InChI:   InChI=1/C23H30N2O5/c1-4-25(19-10-6-5-7-11-19)22(26)15-29-23(27)18-9-8-12-20(13-18)28-14-21-16(2)24-30-17(21)3/h8-9,12-13,19H,4-7,10-11,14-15H2,1-3H3

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)=92.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.72295  SlogP: 4.47484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517753  Sterimol/B1: 2.52009  Sterimol/B2: 4.21654  Sterimol/B3: 4.81608
  Sterimol/B4: 8.02799  Sterimol/L: 20.9131 
 
 Surface and Volume Properties
  Accessible surface: 741.347  Positive charged surface: 476.793  Negative charged surface: 264.554  Volume: 406.75
  Hydrophobic surface: 633.137  Hydrophilic surface: 108.21
 
 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.