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MDPI-ZINC04261434

 MMsINC code: MMs02184663
Type: Neutral
Formula: C19H18N2O3
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\CCO)/C)c1ccccc1)cccc2
InChI:   InChI=1/C19H18N2O3/c1-13(20-11-12-22)17-18(23)15-9-5-6-10-16(15)21(19(17)24)14-7-3-2-4-8-14/h2-10,22-23H,11-12H2,1H3/b20-13+

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Potential Energy
Epot(MMFF94)=116.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.84767  SlogP: 3.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128096  Sterimol/B1: 2.16842  Sterimol/B2: 5.48804  Sterimol/B3: 6.1218
  Sterimol/B4: 6.25618  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 574.965  Positive charged surface: 363.976  Negative charged surface: 210.989  Volume: 307.75
  Hydrophobic surface: 465.978  Hydrophilic surface: 108.987
 
 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


MMs02184664
MDPI-ZINC04261434