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PUBCHEM-ZINC05690913

 MMsINC code: MMs03350690
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1cc(C)c(cc1-c1n[nH]c(c1)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C19H19N3O2/c1-12-8-15(18(23)9-13(12)2)16-10-17(22-21-16)19(24)20-11-14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=66.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.86894  SlogP: 3.59554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025512  Sterimol/B1: 2.24935  Sterimol/B2: 3.61429  Sterimol/B3: 3.68021
  Sterimol/B4: 6.57641  Sterimol/L: 19.1363 
 
 Surface and Volume Properties
  Accessible surface: 594.627  Positive charged surface: 353.685  Negative charged surface: 240.941  Volume: 313.875
  Hydrophobic surface: 449.238  Hydrophilic surface: 145.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.