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MAYBRIDGE-ZINC00165809

 MMsINC code: MMs02145065
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccccc1C(=O)Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H20FN3O/c1-20(2,3)14-10-8-13(9-11-14)17-12-18(24-23-17)22-19(25)15-6-4-5-7-16(15)21/h4-12H,1-3H3,(H2,22,23,24,25)

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Potential Energy
Epot(MMFF94)=106.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -6.81191  SlogP: 4.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173408  Sterimol/B1: 2.37541  Sterimol/B2: 4.59183  Sterimol/B3: 4.87382
  Sterimol/B4: 5.04507  Sterimol/L: 19.1887 
 
 Surface and Volume Properties
  Accessible surface: 597.214  Positive charged surface: 336.384  Negative charged surface: 260.831  Volume: 326.5
  Hydrophobic surface: 448.236  Hydrophilic surface: 148.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.