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ASINEX-ZINC04944141

 MMsINC code: MMs00408930
Type: Tautomer
Formula: C23H22FN3O2
SMILES:   Fc1cc(ccc1)C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CC(CC2=O)C
InChI:   InChI=1/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-10,12-13,20-22H,11H2,1-2H3,(H,25,27,29)/t13-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.446 g/mol  logS: -4.0649  SlogP: 4.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129505  Sterimol/B1: 4.01572  Sterimol/B2: 4.37726  Sterimol/B3: 4.8467
  Sterimol/B4: 7.36235  Sterimol/L: 16.7456 
 
 Surface and Volume Properties
  Accessible surface: 621.777  Positive charged surface: 383.848  Negative charged surface: 237.929  Volume: 367.375
  Hydrophobic surface: 519.786  Hydrophilic surface: 101.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00408929
ASINEX-ZINC04944141