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ACDBLOCKS-ZINC02534001

 MMsINC code: MMs00000591
Type: Tautomer
Formula: C18H20F4N2+2
SMILES:   Fc1ccc(cc1)C([NH+]1CC[NH2+]CC1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H18F4N2/c19-16-7-3-14(4-8-16)17(24-11-9-23-10-12-24)13-1-5-15(6-2-13)18(20,21)22/h1-8,17,23H,9-12H2/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.364 g/mol  logS: -4.24276  SlogP: 1.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188606  Sterimol/B1: 2.94053  Sterimol/B2: 4.88294  Sterimol/B3: 5.56722
  Sterimol/B4: 7.30476  Sterimol/L: 13.8308 
 
 Surface and Volume Properties
  Accessible surface: 557.872  Positive charged surface: 325.901  Negative charged surface: 231.971  Volume: 310.625
  Hydrophobic surface: 388.852  Hydrophilic surface: 169.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00000590
ACDBLOCKS-ZINC02534001