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ASINEX-ZINC04875441

 MMsINC code: MMs00392256
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H25FN6O/c23-19-9-5-4-8-18(19)20(28-13-11-17(12-14-28)21(24)30)22-25-26-27-29(22)15-10-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H2,24,30)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -3.41241  SlogP: 2.70347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181292  Sterimol/B1: 3.09345  Sterimol/B2: 4.4865  Sterimol/B3: 7.26788
  Sterimol/B4: 8.9951  Sterimol/L: 16.087 
 
 Surface and Volume Properties
  Accessible surface: 654.369  Positive charged surface: 374.197  Negative charged surface: 247.384  Volume: 387.5
  Hydrophobic surface: 518.401  Hydrophilic surface: 135.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00392257
ASINEX-ZINC04875441