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PUBCHEM-ZINC05929712

 MMsINC code: MMs03448630
Type: Neutral
Formula: C20H26FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C20H26FN3O3/c1-11-8-23(9-12(2)22-11)17-7-16-13(6-15(17)21)18(25)14(19(26)27)10-24(16)20(3,4)5/h6-7,10-12,22H,8-9H2,1-5H3,(H,26,27)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.444 g/mol  logS: -3.81826  SlogP: 2.782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153193  Sterimol/B1: 2.41018  Sterimol/B2: 4.90029  Sterimol/B3: 5.94344
  Sterimol/B4: 7.23969  Sterimol/L: 15.7426 
 
 Surface and Volume Properties
  Accessible surface: 605.122  Positive charged surface: 392.711  Negative charged surface: 212.411  Volume: 351.875
  Hydrophobic surface: 369.421  Hydrophilic surface: 235.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.