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PUBCHEM-ZINC06605439

 MMsINC code: MMs03817961
Type: Neutral
Formula: C19H18N2O3
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1\C=N\c1cc(ccc1O)C)CC
InChI:   InChI=1/C19H18N2O3/c1-3-21-16-7-5-4-6-13(16)18(23)14(19(21)24)11-20-15-10-12(2)8-9-17(15)22/h4-11,22,24H,3H2,1-2H3/b20-11+

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Potential Energy
Epot(MMFF94)=97.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.40185  SlogP: 3.89532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351493  Sterimol/B1: 2.3404  Sterimol/B2: 3.02481  Sterimol/B3: 3.47254
  Sterimol/B4: 7.9428  Sterimol/L: 16.2674 
 
 Surface and Volume Properties
  Accessible surface: 573.33  Positive charged surface: 362.931  Negative charged surface: 210.399  Volume: 311.25
  Hydrophobic surface: 426.58  Hydrophilic surface: 146.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.