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PUBCHEM-ZINC05846189

 MMsINC code: MMs03413709
Type: Neutral
Formula: C20H26FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CC(NCC1)CC
InChI:   InChI=1/C20H26FN3O3/c1-5-12-10-23(7-6-22-12)17-9-16-13(8-15(17)21)18(25)14(19(26)27)11-24(16)20(2,3)4/h8-9,11-12,22H,5-7,10H2,1-4H3,(H,26,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.444 g/mol  logS: -3.69282  SlogP: 2.7836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108459  Sterimol/B1: 2.60225  Sterimol/B2: 4.87523  Sterimol/B3: 5.78744
  Sterimol/B4: 5.96039  Sterimol/L: 16.8566 
 
 Surface and Volume Properties
  Accessible surface: 609.037  Positive charged surface: 409.448  Negative charged surface: 199.589  Volume: 351.375
  Hydrophobic surface: 392.29  Hydrophilic surface: 216.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.