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PUBCHEM-ZINC05312246

 MMsINC code: MMs03237528
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(\C(\n1nnc2c1cccc2)=C/C(O)c1cc(ccc1)C)CC
InChI:   InChI=1/C18H19N3O2/c1-3-23-18(12-17(22)14-8-6-7-13(2)11-14)21-16-10-5-4-9-15(16)19-20-21/h4-12,17,22H,3H2,1-2H3/b18-12+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=113.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.06535  SlogP: 3.40372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135149  Sterimol/B1: 2.51817  Sterimol/B2: 2.68462  Sterimol/B3: 5.54907
  Sterimol/B4: 9.62112  Sterimol/L: 13.7214 
 
 Surface and Volume Properties
  Accessible surface: 572.369  Positive charged surface: 323.622  Negative charged surface: 248.747  Volume: 306.25
  Hydrophobic surface: 465.84  Hydrophilic surface: 106.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.