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PUBCHEM-ZINC05310104

 MMsINC code: MMs03236889
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)CCCC
InChI:   InChI=1/C17H19N3O/c1-2-3-10-15(13-8-4-7-12-17(13)21)20-16-11-6-5-9-14(16)18-19-20/h4-9,11-12,15,21H,2-3,10H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.01604  SlogP: 4.012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239568  Sterimol/B1: 2.48221  Sterimol/B2: 3.97661  Sterimol/B3: 4.41704
  Sterimol/B4: 9.62455  Sterimol/L: 12.8199 
 
 Surface and Volume Properties
  Accessible surface: 529.82  Positive charged surface: 312.199  Negative charged surface: 217.621  Volume: 288.875
  Hydrophobic surface: 425.984  Hydrophilic surface: 103.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.