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IBS-ZINC01808367

 MMsINC code: MMs01776120
Type: Tautomer
Formula: C23H24F2N2O3
SMILES:   Fc1ccccc1C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,28H,3-4,13-14H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.452 g/mol  logS: -5.00487  SlogP: 3.8238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157207  Sterimol/B1: 2.79881  Sterimol/B2: 2.865  Sterimol/B3: 6.34322
  Sterimol/B4: 7.9945  Sterimol/L: 14.8321 
 
 Surface and Volume Properties
  Accessible surface: 626.885  Positive charged surface: 375.98  Negative charged surface: 250.905  Volume: 385.375
  Hydrophobic surface: 464.485  Hydrophilic surface: 162.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01776117
IBS-ZINC01808367