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


PUBCHEM-ZINC06247503

 MMsINC code: MMs03637169
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H22F2N2O2/c1-23(2)15-8-5-13(6-9-15)19(16-10-7-14(21)12-17(16)22)24-11-3-4-18(24)20(25)26/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,25,26)/t18-,19+/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)=102.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -4.08982  SlogP: 3.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152313  Sterimol/B1: 3.01336  Sterimol/B2: 5.11316  Sterimol/B3: 5.93087
  Sterimol/B4: 6.22284  Sterimol/L: 14.9126 
 
 Surface and Volume Properties
  Accessible surface: 576.041  Positive charged surface: 394.59  Negative charged surface: 181.451  Volume: 336.25
  Hydrophobic surface: 511.447  Hydrophilic surface: 64.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.