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PUBCHEM-ZINC04910452

 MMsINC code: MMs03182897
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H20FN3O2/c1-27-16-10-8-15(9-11-16)25-20(21(26)24-12-4-5-13-24)14-19(23-25)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=110.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -5.02477  SlogP: 3.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430759  Sterimol/B1: 2.57382  Sterimol/B2: 3.82782  Sterimol/B3: 5.17074
  Sterimol/B4: 8.80841  Sterimol/L: 17.1106 
 
 Surface and Volume Properties
  Accessible surface: 622.142  Positive charged surface: 415.61  Negative charged surface: 206.532  Volume: 344.5
  Hydrophobic surface: 573.771  Hydrophilic surface: 48.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.