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PUBCHEM-ZINC03687759

 MMsINC code: MMs03042263
Type: Ionized
Formula: C20H24FN2O2+
SMILES:   Fc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C20H23FN2O2/c1-24-13-9-10-18(25-2)16(12-13)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -4.57124  SlogP: 3.55577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306343  Sterimol/B1: 2.50847  Sterimol/B2: 4.7292  Sterimol/B3: 8.06236
  Sterimol/B4: 8.53181  Sterimol/L: 14.7463 
 
 Surface and Volume Properties
  Accessible surface: 640.774  Positive charged surface: 489.508  Negative charged surface: 146.793  Volume: 341
  Hydrophobic surface: 526.662  Hydrophilic surface: 114.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03042262
PUBCHEM-ZINC03687759