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PUBCHEM-ZINC03736700

 MMsINC code: MMs03064134
Type: Ionized
Formula: C19H20FN2O2+
SMILES:   Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C19H19FN2O2/c1-23-12-4-5-16-14(10-12)13-7-8-21-18(19(13)22-16)15-9-11(20)3-6-17(15)24-2/h3-6,9-10,18,21-22H,7-8H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.379 g/mol  logS: -3.89132  SlogP: 2.62857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896499  Sterimol/B1: 3.92024  Sterimol/B2: 3.9772  Sterimol/B3: 4.41329
  Sterimol/B4: 6.03008  Sterimol/L: 16.9466 
 
 Surface and Volume Properties
  Accessible surface: 571.55  Positive charged surface: 424.221  Negative charged surface: 142.202  Volume: 314.875
  Hydrophobic surface: 509.777  Hydrophilic surface: 61.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03064133
PUBCHEM-ZINC03736700