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PUBCHEM-ZINC02249268

 MMsINC code: MMs02884727
Type: Neutral
Formula: C25H20F3N5O2
SMILES:   FC(F)(F)c1cc(-n2c3N=C(N(CC4OCCC4)C(=O)c3c3nc4c(nc23)cccc4)C)
ccc1
InChI:   InChI=1/C25H20F3N5O2/c1-14-29-22-20(24(34)32(14)13-17-8-5-11-35-17)21-23(31-19-10-3-2-9-18(19)30-21)33(22)16-7-4-6-15(12-16)25(26,27)28/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=149.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.462 g/mol  logS: -7.14104  SlogP: 5.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978246  Sterimol/B1: 2.83784  Sterimol/B2: 3.34082  Sterimol/B3: 5.74412
  Sterimol/B4: 10.7928  Sterimol/L: 15.8306 
 
 Surface and Volume Properties
  Accessible surface: 727.348  Positive charged surface: 404.631  Negative charged surface: 322.717  Volume: 412.375
  Hydrophobic surface: 546.107  Hydrophilic surface: 181.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.