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


ENAMINE-ZINC05262727

 MMsINC code: MMs01604075
Type: Neutral
Formula: C24H24N2O5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C24H24N2O5/c1-3-8-20(16-9-6-5-7-10-16)25-21(27)15-31-24(30)17-11-12-18-19(14-17)23(29)26(13-4-2)22(18)28/h4-7,9-12,14,20H,2-3,8,13,15H2,1H3,(H,25,27)/t20-/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)=74.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.79736  SlogP: 3.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340505  Sterimol/B1: 2.11816  Sterimol/B2: 2.53292  Sterimol/B3: 4.89351
  Sterimol/B4: 7.91014  Sterimol/L: 22.8408 
 
 Surface and Volume Properties
  Accessible surface: 745.015  Positive charged surface: 440.126  Negative charged surface: 304.89  Volume: 402.875
  Hydrophobic surface: 522.494  Hydrophilic surface: 222.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.