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AURORAFEINCHEMIE-ZINC05347169

 MMsINC code: MMs00474393
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(CC)C)C2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C24H24FN3O3/c1-3-13(2)28-21(29)19-18(11-14-7-5-4-6-8-14)27-24(20(19)22(28)30)16-12-15(25)9-10-17(16)26-23(24)31/h4-10,12-13,18-20,27H,3,11H2,1-2H3,(H,26,31)/t13-,18-,19+,20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.72138  SlogP: 2.89877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302466  Sterimol/B1: 2.40225  Sterimol/B2: 4.33263  Sterimol/B3: 6.67378
  Sterimol/B4: 8.5024  Sterimol/L: 13.5519 
 
 Surface and Volume Properties
  Accessible surface: 613.168  Positive charged surface: 354.946  Negative charged surface: 258.223  Volume: 387.375
  Hydrophobic surface: 478.603  Hydrophilic surface: 134.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.