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ASINEX-ZINC00794088

 MMsINC code: MMs00166069
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1cc2c3N(C(=O)C(C(=O)Nc4ncc(cc4)C)=C2O)C(CCc3c1)C
InChI:   InChI=1/C20H18FN3O3/c1-10-3-6-15(22-9-10)23-19(26)16-18(25)14-8-13(21)7-12-5-4-11(2)24(17(12)14)20(16)27/h3,6-9,11,25H,4-5H2,1-2H3,(H,22,23,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=97.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.01072  SlogP: 3.11819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340199  Sterimol/B1: 3.35293  Sterimol/B2: 3.39521  Sterimol/B3: 5.25916
  Sterimol/B4: 5.96002  Sterimol/L: 17.26 
 
 Surface and Volume Properties
  Accessible surface: 591.938  Positive charged surface: 367.557  Negative charged surface: 224.381  Volume: 327.25
  Hydrophobic surface: 461.124  Hydrophilic surface: 130.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.