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ASINEX-ZINC00819551

 MMsINC code: MMs00180525
Type: Neutral
Formula: C23H21FN2O3
SMILES:   Fc1ccc(cc1)C(=O)C(N1C=C(C=CC1=O)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H21FN2O3/c1-15-8-13-20(27)26(14-15)21(22(28)18-9-11-19(24)12-10-18)23(29)25-16(2)17-6-4-3-5-7-17/h3-14,16,21H,1-2H3,(H,25,29)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.43 g/mol  logS: -5.26321  SlogP: 3.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154763  Sterimol/B1: 2.21381  Sterimol/B2: 2.24475  Sterimol/B3: 6.15085
  Sterimol/B4: 9.31248  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 656.736  Positive charged surface: 344.824  Negative charged surface: 311.911  Volume: 371.25
  Hydrophobic surface: 578.055  Hydrophilic surface: 78.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.