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MDPI-ZINC04281077

 MMsINC code: MMs02186777
Type: Neutral
Formula: C19H21NO2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(cc2)CCCCC)cc1
InChI:   InChI=1/C19H21NO2/c1-2-3-4-5-15-6-8-16(9-7-15)14-20-18-12-10-17(11-13-18)19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/b20-14+

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Potential Energy
Epot(MMFF94)=51.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -5.81382  SlogP: 4.86807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312102  Sterimol/B1: 2.5662  Sterimol/B2: 3.17004  Sterimol/B3: 4.39927
  Sterimol/B4: 4.70109  Sterimol/L: 21.1107 
 
 Surface and Volume Properties
  Accessible surface: 602.99  Positive charged surface: 388.402  Negative charged surface: 214.588  Volume: 308.75
  Hydrophobic surface: 464.084  Hydrophilic surface: 138.906
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02186778
MDPI-ZINC04281077