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ASINEX-ZINC00255315

 MMsINC code: MMs00100486
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C)c1ccc(cc1)C(O)c1n(C)c(nc1)CCC
InChI:   InChI=1/C15H20N2O2/c1-4-5-14-16-10-13(17(14)2)15(18)11-6-8-12(19-3)9-7-11/h6-10,15,18H,4-5H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.33461  SlogP: 2.91757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139227  Sterimol/B1: 2.569  Sterimol/B2: 3.69076  Sterimol/B3: 4.24899
  Sterimol/B4: 7.15367  Sterimol/L: 14.9036 
 
 Surface and Volume Properties
  Accessible surface: 511.147  Positive charged surface: 375.573  Negative charged surface: 135.574  Volume: 269.625
  Hydrophobic surface: 420.164  Hydrophilic surface: 90.983
 
 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.