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ASINEX-ZINC04873717

 MMsINC code: MMs00391345
Type: Ionized
Formula: C21H23F2N6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N6O/c22-17-5-1-14(2-6-17)13-29-21(25-26-27-29)19(15-3-7-18(23)8-4-15)28-11-9-16(10-12-28)20(24)30/h1-8,16,19H,9-13H2,(H2,24,30)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.452 g/mol  logS: -3.62153  SlogP: 1.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272372  Sterimol/B1: 3.454  Sterimol/B2: 4.81149  Sterimol/B3: 6.92204
  Sterimol/B4: 8.594  Sterimol/L: 14.1547 
 
 Surface and Volume Properties
  Accessible surface: 629.952  Positive charged surface: 354.274  Negative charged surface: 242.56  Volume: 378.125
  Hydrophobic surface: 481.552  Hydrophilic surface: 148.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00391344
ASINEX-ZINC04873717