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


AURORAFEINCHEMIE-ZINC05788156

 MMsINC code: MMs00476458
Type: Neutral
Formula: C24H30N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C24H30N2O5/c1-16-8-6-11-19(17(16)2)25-22(27)15-31-24(29)20(14-18-9-4-3-5-10-18)26-23(28)21-12-7-13-30-21/h3-5,7,9-10,12-13,16-17,19-20H,6,8,11,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17-,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)=100.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.88082  SlogP: 3.10477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507261  Sterimol/B1: 3.20616  Sterimol/B2: 5.32909  Sterimol/B3: 5.45135
  Sterimol/B4: 7.28168  Sterimol/L: 19.2452 
 
 Surface and Volume Properties
  Accessible surface: 745.942  Positive charged surface: 464.858  Negative charged surface: 281.084  Volume: 416
  Hydrophobic surface: 603.16  Hydrophilic surface: 142.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.