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PUBCHEM-ZINC01411118

 MMsINC code: MMs02802100
Type: Neutral
Formula: C22H21FN2O2
SMILES:   Fc1ccc(\N=C\2/c3cc(OCC)cc4c3N(C/2=O)C(C=C4C)(C)C)cc1
InChI:   InChI=1/C22H21FN2O2/c1-5-27-16-10-17-13(2)12-22(3,4)25-20(17)18(11-16)19(21(25)26)24-15-8-6-14(23)7-9-15/h6-12H,5H2,1-4H3/b24-19-

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Potential Energy
Epot(MMFF94)=117.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.42 g/mol  logS: -6.13897  SlogP: 4.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626765  Sterimol/B1: 2.55731  Sterimol/B2: 3.37339  Sterimol/B3: 3.85926
  Sterimol/B4: 9.98737  Sterimol/L: 15.7257 
 
 Surface and Volume Properties
  Accessible surface: 618.347  Positive charged surface: 386.452  Negative charged surface: 231.895  Volume: 347.5
  Hydrophobic surface: 521.933  Hydrophilic surface: 96.414
 
 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.