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IBS-ZINC05342971

 MMsINC code: MMs01940406
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1cc(ccc1-c1n[nH]c(c1)C(=O)NCc1ccc(cc1)C)C
InChI:   InChI=1/C19H19N3O2/c1-12-3-6-14(7-4-12)11-20-19(24)17-10-16(21-22-17)15-8-5-13(2)9-18(15)23/h3-10,23H,11H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=57.5874 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: 0.0235402  Sterimol/B1: 2.736  Sterimol/B2: 3.57995  Sterimol/B3: 3.70621
  Sterimol/B4: 6.0376  Sterimol/L: 20.5252 
 
 Surface and Volume Properties
  Accessible surface: 614.299  Positive charged surface: 366.413  Negative charged surface: 247.886  Volume: 317.5
  Hydrophobic surface: 461.982  Hydrophilic surface: 152.317
 
 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.