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PUBCHEM-ZINC00413688

 MMsINC code: MMs02678818
Type: Neutral
Formula: C21H18FN3O
SMILES:   Fc1ccc(cc1)CNc1n2c(nc1-c1ccc(O)cc1)C(=CC=C2)C
InChI:   InChI=1/C21H18FN3O/c1-14-3-2-12-25-20(14)24-19(16-6-10-18(26)11-7-16)21(25)23-13-15-4-8-17(22)9-5-15/h2-12,23,26H,13H2,1H3

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Potential Energy
Epot(MMFF94)=164.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.393 g/mol  logS: -4.8365  SlogP: 5.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756232  Sterimol/B1: 3.32825  Sterimol/B2: 3.94981  Sterimol/B3: 4.26009
  Sterimol/B4: 10.0662  Sterimol/L: 15.5312 
 
 Surface and Volume Properties
  Accessible surface: 611.696  Positive charged surface: 328.982  Negative charged surface: 282.714  Volume: 330.75
  Hydrophobic surface: 547.947  Hydrophilic surface: 63.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.