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


IBS-ZINC06664279

 MMsINC code: MMs01963562
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C\C=C\c1ccccc1)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C26H24N2O3/c1-18-25(20-10-12-21(30-2)13-11-20)26(28-27-18)23-15-14-22(17-24(23)29)31-16-6-9-19-7-4-3-5-8-19/h3-15,17,29H,16H2,1-2H3,(H,27,28)/b9-6+

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)=126.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.9684  SlogP: 5.85852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410705  Sterimol/B1: 3.38149  Sterimol/B2: 4.2247  Sterimol/B3: 4.57787
  Sterimol/B4: 8.30346  Sterimol/L: 20.8225 
 
 Surface and Volume Properties
  Accessible surface: 731.36  Positive charged surface: 465.23  Negative charged surface: 266.13  Volume: 410.125
  Hydrophobic surface: 593.383  Hydrophilic surface: 137.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.