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IBS-ZINC04981687

 MMsINC code: MMs01910292
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)cc
c1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)11-6-12-26-20(15-7-4-9-17(24)13-15)19(22(28)23(26)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,27H,6,11-12H2,1-3H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.28323  SlogP: 1.8861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761207  Sterimol/B1: 2.55245  Sterimol/B2: 2.93754  Sterimol/B3: 5.48877
  Sterimol/B4: 8.2298  Sterimol/L: 19.1494 
 
 Surface and Volume Properties
  Accessible surface: 696.276  Positive charged surface: 494.479  Negative charged surface: 201.797  Volume: 401.625
  Hydrophobic surface: 529.854  Hydrophilic surface: 166.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01910283
IBS-ZINC04981687