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PUBCHEM-ZINC06494250

 MMsINC code: MMs03767125
Type: Ionized
Formula: C18H23F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+](CC=C)CC=C)C)Cn1ncnc1
InChI:   InChI=1/C18H22F2N4O/c1-4-8-23(9-5-2)14(3)18(25,11-24-13-21-12-22-24)16-7-6-15(19)10-17(16)20/h4-7,10,12-14,25H,1-2,8-9,11H2,3H3/p+1/t14-,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.405 g/mol  logS: -3.22588  SlogP: 1.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273869  Sterimol/B1: 2.15289  Sterimol/B2: 5.90888  Sterimol/B3: 5.97851
  Sterimol/B4: 6.02948  Sterimol/L: 13.3255 
 
 Surface and Volume Properties
  Accessible surface: 570.303  Positive charged surface: 354.13  Negative charged surface: 216.172  Volume: 339.625
  Hydrophobic surface: 409.06  Hydrophilic surface: 161.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03767124
PUBCHEM-ZINC06494250