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ASINEX-ZINC04849765

 MMsINC code: MMs00380340
Type: Neutral
Formula: C20H27FN6O
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-17-9-5-4-8-16(17)18(26-12-10-14(11-13-26)19(22)28)20-23-24-25-27(20)15-6-2-1-3-7-15/h4-5,8-9,14-15,18H,1-3,6-7,10-13H2,(H2,22,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -3.05418  SlogP: 2.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106623  Sterimol/B1: 3.17115  Sterimol/B2: 3.68859  Sterimol/B3: 4.86356
  Sterimol/B4: 9.38428  Sterimol/L: 15.3505 
 
 Surface and Volume Properties
  Accessible surface: 616.836  Positive charged surface: 398.916  Negative charged surface: 184.478  Volume: 364.25
  Hydrophobic surface: 487.94  Hydrophilic surface: 128.896
 
 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


MMs00380341
ASINEX-ZINC04849765