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MDPI-ZINC04281079

 MMsINC code: MMs02186779
Type: Neutral
Formula: C20H23NO2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(cc2)CCCCCC)cc1
InChI:   InChI=1/C20H23NO2/c1-2-3-4-5-6-16-7-9-17(10-8-16)15-21-19-13-11-18(12-14-19)20(22)23/h7-15H,2-6H2,1H3,(H,22,23)/b21-15+

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Potential Energy
Epot(MMFF94)=51.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -6.32904  SlogP: 5.25817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332137  Sterimol/B1: 2.36089  Sterimol/B2: 2.50695  Sterimol/B3: 5.0772
  Sterimol/B4: 5.30687  Sterimol/L: 22.4075 
 
 Surface and Volume Properties
  Accessible surface: 638.415  Positive charged surface: 416.882  Negative charged surface: 221.533  Volume: 325.75
  Hydrophobic surface: 500.994  Hydrophilic surface: 137.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02186780
MDPI-ZINC04281079