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


PUBCHEM-ZINC03215887

 MMsINC code: MMs03008227
Type: Neutral
Formula: C28H27FN2O3
SMILES:   Fc1ccccc1C1(CCCC1)C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C28H27FN2O3/c1-2-31-24-12-6-3-9-20(24)21-17-19(13-14-25(21)31)30-26(32)18-34-27(33)28(15-7-8-16-28)22-10-4-5-11-23(22)29/h3-6,9-14,17H,2,7-8,15-16,18H2,1H3,(H,30,32)

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)=119.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.533 g/mol  logS: -7.80923  SlogP: 6.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394285  Sterimol/B1: 3.02167  Sterimol/B2: 4.17619  Sterimol/B3: 4.86906
  Sterimol/B4: 7.35719  Sterimol/L: 19.6558 
 
 Surface and Volume Properties
  Accessible surface: 748.018  Positive charged surface: 444.074  Negative charged surface: 293.721  Volume: 442
  Hydrophobic surface: 661.502  Hydrophilic surface: 86.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.