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


PUBCHEM-ZINC06565780

 MMsINC code: MMs03800859
Type: Tautomer
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CC\C(=N/CCO)\C1C(=O)CCCC1=O
InChI:   InChI=1/C24H26N2O5/c27-12-11-25-17(23-19(28)7-4-8-20(23)29)9-10-18-24-21(30)13-16(14-22(24)31-26-18)15-5-2-1-3-6-15/h1-3,5-6,16,23,27H,4,7-14H2/b25-17+/t16-/m0/s1

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)=107.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -3.08586  SlogP: 2.89144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491991  Sterimol/B1: 3.45284  Sterimol/B2: 3.83822  Sterimol/B3: 4.57169
  Sterimol/B4: 7.20816  Sterimol/L: 18.9209 
 
 Surface and Volume Properties
  Accessible surface: 703.234  Positive charged surface: 447.008  Negative charged surface: 256.226  Volume: 398.625
  Hydrophobic surface: 543.45  Hydrophilic surface: 159.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs03800858
PUBCHEM-ZINC06565780