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CHEMDIV-ZINC06868670

 MMsINC code: MMs01049746
Type: Neutral
Formula: C20H26FN3O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NCCC(C)C
InChI:   InChI=1/C20H26FN3O/c1-14(2)10-11-22-20(25)18-17-9-4-3-5-12-24(17)19(23-18)15-7-6-8-16(21)13-15/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=70.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.446 g/mol  logS: -5.66432  SlogP: 4.45787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038731  Sterimol/B1: 2.35141  Sterimol/B2: 4.31519  Sterimol/B3: 5.1369
  Sterimol/B4: 7.61345  Sterimol/L: 16.5999 
 
 Surface and Volume Properties
  Accessible surface: 627.725  Positive charged surface: 429.324  Negative charged surface: 198.401  Volume: 342.875
  Hydrophobic surface: 535.685  Hydrophilic surface: 92.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.