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


PUBCHEM-ZINC06045838

 MMsINC code: MMs03512386
Type: Neutral
Formula: C21H19FN2O2
SMILES:   Fc1cc(ccc1)C(N1CCCC1C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19FN2O2/c22-16-7-3-6-15(13-16)20(24-12-4-9-19(24)21(25)26)18-11-10-14-5-1-2-8-17(14)23-18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26)/t19-,20-/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)=124.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.393 g/mol  logS: -4.60889  SlogP: 4.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257104  Sterimol/B1: 3.60753  Sterimol/B2: 4.73488  Sterimol/B3: 5.57689
  Sterimol/B4: 6.27626  Sterimol/L: 13.3449 
 
 Surface and Volume Properties
  Accessible surface: 559.342  Positive charged surface: 336.31  Negative charged surface: 219.338  Volume: 326.75
  Hydrophobic surface: 495.888  Hydrophilic surface: 63.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.