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ASINEX-ZINC04756199

 MMsINC code: MMs00369900
Type: Ionized
Formula: C24H26FN2O4+
SMILES:   Fc1ccccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)
C
InChI:   InChI=1/C24H25FN2O4/c1-16-6-8-17(9-7-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h2-9,21,28H,10-15H2,1H3/p+1/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.48 g/mol  logS: -4.79648  SlogP: 1.56642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738868  Sterimol/B1: 2.74994  Sterimol/B2: 3.63539  Sterimol/B3: 4.32676
  Sterimol/B4: 10.0254  Sterimol/L: 18.6735 
 
 Surface and Volume Properties
  Accessible surface: 700.168  Positive charged surface: 453.235  Negative charged surface: 246.933  Volume: 406.625
  Hydrophobic surface: 577.067  Hydrophilic surface: 123.101
 
 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:


MMs00369891
ASINEX-ZINC04756199