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AURORAFEINCHEMIE-ZINC05348522

 MMsINC code: MMs00474585
Type: Neutral
Formula: C22H20FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(CCc3ccccc3)C2=O)C)cc1
InChI:   InChI=1/C22H20FN3O3/c1-12-17-18(20(28)26(19(17)27)10-9-13-5-3-2-4-6-13)22(25-12)15-11-14(23)7-8-16(15)24-21(22)29/h2-8,11-12,17-18,25H,9-10H2,1H3,(H,24,29)/t12-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -4.1924  SlogP: 2.12017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885178  Sterimol/B1: 2.42875  Sterimol/B2: 2.705  Sterimol/B3: 5.05536
  Sterimol/B4: 7.63312  Sterimol/L: 17.1188 
 
 Surface and Volume Properties
  Accessible surface: 601.093  Positive charged surface: 344.871  Negative charged surface: 256.221  Volume: 349.625
  Hydrophobic surface: 474.748  Hydrophilic surface: 126.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.