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PUBCHEM-ZINC00513093

 MMsINC code: MMs02696790
Type: Neutral
Formula: C16H25N3O
SMILES:   OCC(Nc1nc2c(n1C(CCC)C)cccc2)(C)C
InChI:   InChI=1/C16H25N3O/c1-5-8-12(2)19-14-10-7-6-9-13(14)17-15(19)18-16(3,4)11-20/h6-7,9-10,12,20H,5,8,11H2,1-4H3,(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -3.92008  SlogP: 3.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136042  Sterimol/B1: 2.41641  Sterimol/B2: 2.48956  Sterimol/B3: 5.45621
  Sterimol/B4: 9.5431  Sterimol/L: 13.3889 
 
 Surface and Volume Properties
  Accessible surface: 542.692  Positive charged surface: 380.664  Negative charged surface: 162.027  Volume: 293.625
  Hydrophobic surface: 404.434  Hydrophilic surface: 138.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.