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CHEMDIV-ZINC01893367

 MMsINC code: MMs00869207
Type: Ionized
Formula: C19H24F3N4O3+
SMILES:   FC(F)(F)c1nc(NCCC[NH+]2CCOCC2)c2cc(ccc2n1)C(OCC)=O
InChI:   InChI=1/C19H23F3N4O3/c1-2-29-17(27)13-4-5-15-14(12-13)16(25-18(24-15)19(20,21)22)23-6-3-7-26-8-10-28-11-9-26/h4-5,12H,2-3,6-11H2,1H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.42 g/mol  logS: -4.2062  SlogP: 1.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203582  Sterimol/B1: 2.49631  Sterimol/B2: 2.97701  Sterimol/B3: 3.40973
  Sterimol/B4: 10.8325  Sterimol/L: 19.5168 
 
 Surface and Volume Properties
  Accessible surface: 699.513  Positive charged surface: 463.456  Negative charged surface: 230.361  Volume: 366
  Hydrophobic surface: 439.738  Hydrophilic surface: 259.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00869206
CHEMDIV-ZINC01893367