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AURORAFEINCHEMIE-ZINC05345973

 MMsINC code: MMs00474181
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(CCc3ccccc3)C2=O)C(C)C)cc1
InChI:   InChI=1/C24H24FN3O3/c1-13(2)20-18-19(22(30)28(21(18)29)11-10-14-6-4-3-5-7-14)24(27-20)16-12-15(25)8-9-17(16)26-23(24)31/h3-9,12-13,18-20,27H,10-11H2,1-2H3,(H,26,31)/t18-,19-,20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.59594  SlogP: 2.75627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074627  Sterimol/B1: 2.34203  Sterimol/B2: 3.08443  Sterimol/B3: 4.56803
  Sterimol/B4: 8.96938  Sterimol/L: 18.4258 
 
 Surface and Volume Properties
  Accessible surface: 652.744  Positive charged surface: 381.081  Negative charged surface: 271.663  Volume: 387.25
  Hydrophobic surface: 515.457  Hydrophilic surface: 137.287
 
 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.