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


CHEMBLOCK-ZINC04481468

 MMsINC code: MMs00553298
Type: Neutral
Formula: C28H25NO2
SMILES:   Oc1ccccc1\C=N\C(C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C28H25NO2/c30-26-19-11-10-14-23(26)21-29-27(20-22-12-4-1-5-13-22)28(31,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,21,27,30-31H,20H2/b29-21+/t27-/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)=152.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.28644  SlogP: 5.66997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190691  Sterimol/B1: 2.26326  Sterimol/B2: 3.98396  Sterimol/B3: 4.26887
  Sterimol/B4: 11.5594  Sterimol/L: 16.07 
 
 Surface and Volume Properties
  Accessible surface: 672.877  Positive charged surface: 374.736  Negative charged surface: 298.14  Volume: 417.375
  Hydrophobic surface: 631.33  Hydrophilic surface: 41.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.