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NCID-ZINC01605772

 MMsINC code: MMs02257955
Type: Ionized
Formula: C23H24FN4O3+
SMILES:   Fc1cc2c([nH]cc2CC(NC(=O)C([NH3+])Cc2c3c([nH]c2)cccc3)C(OC)=O
)cc1
InChI:   InChI=1/C23H23FN4O3/c1-31-23(30)21(9-14-12-27-20-7-6-15(24)10-17(14)20)28-22(29)18(25)8-13-11-26-19-5-3-2-4-16(13)19/h2-7,10-12,18,21,26-27H,8-9,25H2,1H3,(H,28,29)/p+1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -4.37177  SlogP: 1.84174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156636  Sterimol/B1: 2.88504  Sterimol/B2: 3.47852  Sterimol/B3: 5.41029
  Sterimol/B4: 8.4021  Sterimol/L: 16.7901 
 
 Surface and Volume Properties
  Accessible surface: 662.664  Positive charged surface: 426.469  Negative charged surface: 228.853  Volume: 397.625
  Hydrophobic surface: 461.907  Hydrophilic surface: 200.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02257954
NCID-ZINC01605772