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PUBCHEM-ZINC05356454

 MMsINC code: MMs03247143
Type: Neutral
Formula: C17H19N3O
SMILES:   O(C(n1nnc2c1cccc2)CCCc1ccccc1)C
InChI:   InChI=1/C17H19N3O/c1-21-17(13-7-10-14-8-3-2-4-9-14)20-16-12-6-5-11-15(16)18-19-20/h2-6,8-9,11-12,17H,7,10,13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.6204  SlogP: 3.69467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843018  Sterimol/B1: 2.26393  Sterimol/B2: 2.50063  Sterimol/B3: 5.30332
  Sterimol/B4: 6.84637  Sterimol/L: 16.7885 
 
 Surface and Volume Properties
  Accessible surface: 560.979  Positive charged surface: 339.415  Negative charged surface: 221.564  Volume: 287.625
  Hydrophobic surface: 499.893  Hydrophilic surface: 61.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.