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OTAVA-ZINC05610173

 MMsINC code: MMs02604740
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1c2ncc(C(O)=O)c(N3CC4(CC(CC3C4)(C)C)C)c2ccc1
InChI:   InChI=1/C21H23F3N2O2/c1-19(2)7-12-8-20(3,10-19)11-26(12)17-13-5-4-6-15(21(22,23)24)16(13)25-9-14(17)18(27)28/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,27,28)/t12-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=327.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -5.34008  SlogP: 5.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214868  Sterimol/B1: 2.0864  Sterimol/B2: 2.85269  Sterimol/B3: 5.69965
  Sterimol/B4: 8.54446  Sterimol/L: 14.2277 
 
 Surface and Volume Properties
  Accessible surface: 551.891  Positive charged surface: 314.275  Negative charged surface: 235.059  Volume: 340
  Hydrophobic surface: 318.601  Hydrophilic surface: 233.29
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02604741
OTAVA-ZINC05610173