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IBS-ZINC00544918

 MMsINC code: MMs01752118
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CC(CC(C1)C)C)(C)C
InChI:   InChI=1/C17H25N3O/c1-11-5-12(2)10-20(9-11)16-18-8-13-14(19-16)6-17(3,4)7-15(13)21/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12+

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Potential Energy
Epot(MMFF94)=74.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.73041  SlogP: 3.11397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605078  Sterimol/B1: 2.27495  Sterimol/B2: 2.9199  Sterimol/B3: 4.32883
  Sterimol/B4: 7.38868  Sterimol/L: 15.3117 
 
 Surface and Volume Properties
  Accessible surface: 537.82  Positive charged surface: 408.38  Negative charged surface: 129.44  Volume: 297.125
  Hydrophobic surface: 400.826  Hydrophilic surface: 136.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.