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PUBCHEM-ZINC03716082

 MMsINC code: MMs03055360
Type: Neutral
Formula: C17H19N3O2
SMILES:   O(CC)c1cc(OCC)c2c(cccc2)c1-c1[nH]nc(N)c1
InChI:   InChI=1/C17H19N3O2/c1-3-21-14-10-15(22-4-2)17(13-9-16(18)20-19-13)12-8-6-5-7-11(12)14/h5-10H,3-4H2,1-2H3,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=71.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -4.8813  SlogP: 3.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370883  Sterimol/B1: 2.55506  Sterimol/B2: 3.14749  Sterimol/B3: 5.66964
  Sterimol/B4: 7.55651  Sterimol/L: 15.2077 
 
 Surface and Volume Properties
  Accessible surface: 554.248  Positive charged surface: 375.004  Negative charged surface: 168.434  Volume: 291.375
  Hydrophobic surface: 374.715  Hydrophilic surface: 179.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.