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PUBCHEM-ZINC06487446

 MMsINC code: MMs03762281
Type: Neutral
Formula: C18H22F2N4O
SMILES:   Fc1cc(F)ccc1C(O)(C(N(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/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.397 g/mol  logS: -3.25027  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238832  Sterimol/B1: 2.13924  Sterimol/B2: 2.88072  Sterimol/B3: 5.30271
  Sterimol/B4: 6.37117  Sterimol/L: 14.9088 
 
 Surface and Volume Properties
  Accessible surface: 520.288  Positive charged surface: 312.894  Negative charged surface: 207.394  Volume: 327
  Hydrophobic surface: 376.558  Hydrophilic surface: 143.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03762282
PUBCHEM-ZINC06487446