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ASINEX-ZINC00674840

 MMsINC code: MMs00147915
Type: Neutral
Formula: C22H27F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C22H27F3N4O/c1-14-8-10-15(11-9-14)18-12-19(22(23,24)25)29-20(27-18)17(13-26-29)21(30)28(2)16-6-4-3-5-7-16/h8-11,13,16,18-19,27H,3-7,12H2,1-2H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=148.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.479 g/mol  logS: -5.00935  SlogP: 5.86742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970511  Sterimol/B1: 2.37132  Sterimol/B2: 3.38756  Sterimol/B3: 5.05071
  Sterimol/B4: 9.41781  Sterimol/L: 17.0171 
 
 Surface and Volume Properties
  Accessible surface: 656.326  Positive charged surface: 412.658  Negative charged surface: 243.668  Volume: 384
  Hydrophobic surface: 506.842  Hydrophilic surface: 149.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.