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CHEMDIV-ZINC06781745

 MMsINC code: MMs01021984
Type: Neutral
Formula: C20H20FN3O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)Cc2noc3c2cc(cc3)C)cc1
InChI:   InChI=1/C20H20FN3O2/c1-14-2-7-19-17(12-14)18(22-26-19)13-20(25)24-10-8-23(9-11-24)16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=139.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.397 g/mol  logS: -4.77193  SlogP: 3.16659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570643  Sterimol/B1: 2.29063  Sterimol/B2: 2.96132  Sterimol/B3: 4.18924
  Sterimol/B4: 6.56493  Sterimol/L: 19.3048 
 
 Surface and Volume Properties
  Accessible surface: 605.985  Positive charged surface: 360.51  Negative charged surface: 241.536  Volume: 332.875
  Hydrophobic surface: 542.202  Hydrophilic surface: 63.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.