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MAYBRIDGE-ZINC04324790

 MMsINC code: MMs02166893
Type: Neutral
Formula: C18H27F3N6O
SMILES:   FC(F)(F)c1nc(ncc1)N1CCN(CC1)CCNC(=O)NC1CCCCC1
InChI:   InChI=1/C18H27F3N6O/c19-18(20,21)15-6-7-22-16(25-15)27-12-10-26(11-13-27)9-8-23-17(28)24-14-4-2-1-3-5-14/h6-7,14H,1-5,8-13H2,(H2,23,24,28)

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Potential Energy
Epot(MMFF94)=80.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.449 g/mol  logS: -3.55802  SlogP: 2.5608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022133  Sterimol/B1: 2.53583  Sterimol/B2: 3.90016  Sterimol/B3: 4.65517
  Sterimol/B4: 5.18575  Sterimol/L: 21.1681 
 
 Surface and Volume Properties
  Accessible surface: 682.397  Positive charged surface: 495.286  Negative charged surface: 187.11  Volume: 361.625
  Hydrophobic surface: 479.815  Hydrophilic surface: 202.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02166894
MAYBRIDGE-ZINC04324790