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CHEMDIV-ZINC06753252

 MMsINC code: MMs01016420
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccccc1C1N(CCC)C(=O)c2[nH]nc(c12)-c1cc(ccc1O)C
InChI:   InChI=1/C21H20FN3O2/c1-3-10-25-20(13-6-4-5-7-15(13)22)17-18(23-24-19(17)21(25)27)14-11-12(2)8-9-16(14)26/h4-9,11,20,26H,3,10H2,1-2H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -5.23539  SlogP: 4.28052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277215  Sterimol/B1: 3.30613  Sterimol/B2: 4.45048  Sterimol/B3: 6.45853
  Sterimol/B4: 7.07014  Sterimol/L: 14.7609 
 
 Surface and Volume Properties
  Accessible surface: 594.4  Positive charged surface: 364.372  Negative charged surface: 230.028  Volume: 344.75
  Hydrophobic surface: 427.551  Hydrophilic surface: 166.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.