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


IBS-ZINC05422542

 MMsINC code: MMs01945854
Type: Neutral
Formula: C26H25NO4
SMILES:   O1CCCOc2c1cc1c(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)C1C)c2
InChI:   InChI=1/C26H25NO4/c1-18-23-17-25-24(29-14-5-15-30-25)16-20(23)12-13-27(18)26(28)19-8-10-22(11-9-19)31-21-6-3-2-4-7-21/h2-4,6-11,16-18H,5,12-15H2,1H3/t18-/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)=148.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -5.93808  SlogP: 5.49517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110397  Sterimol/B1: 2.17086  Sterimol/B2: 3.81801  Sterimol/B3: 6.28723
  Sterimol/B4: 8.70578  Sterimol/L: 15.7703 
 
 Surface and Volume Properties
  Accessible surface: 687.421  Positive charged surface: 443.877  Negative charged surface: 243.544  Volume: 401
  Hydrophobic surface: 618.081  Hydrophilic surface: 69.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.