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


PUBCHEM-ZINC06028400

 MMsINC code: MMs03502278
Type: Neutral
Formula: C33H24N2O
SMILES:   Oc1cc(ccc1)-c1[nH]c(c(n1)-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)-c1
ccccc1
InChI:   InChI=1/C33H24N2O/c36-30-13-7-12-29(22-30)33-34-31(27-18-14-25(15-19-27)23-8-3-1-4-9-23)32(35-33)28-20-16-26(17-21-28)24-10-5-2-6-11-24/h1-22,36H,(H,34,35)

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)=147.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.568 g/mol  logS: -11.9559  SlogP: 8.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352315  Sterimol/B1: 2.77457  Sterimol/B2: 2.9235  Sterimol/B3: 3.28073
  Sterimol/B4: 14.1717  Sterimol/L: 18.642 
 
 Surface and Volume Properties
  Accessible surface: 799.38  Positive charged surface: 404.108  Negative charged surface: 372.662  Volume: 470.625
  Hydrophobic surface: 727.757  Hydrophilic surface: 71.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.