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ASINEX-ZINC04008763

 MMsINC code: MMs00295851
Type: Neutral
Formula: C17H24N2O2
SMILES:   OC(=O)CCCCCNC1=NC(Cc2c1cccc2)(C)C
InChI:   InChI=1/C17H24N2O2/c1-17(2)12-13-8-5-6-9-14(13)16(19-17)18-11-7-3-4-10-15(20)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=40.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.94714  SlogP: 3.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036118  Sterimol/B1: 2.09936  Sterimol/B2: 3.49471  Sterimol/B3: 4.84156
  Sterimol/B4: 7.48585  Sterimol/L: 17.9321 
 
 Surface and Volume Properties
  Accessible surface: 574.179  Positive charged surface: 399.357  Negative charged surface: 174.822  Volume: 299.5
  Hydrophobic surface: 420.29  Hydrophilic surface: 153.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00295852
ASINEX-ZINC04008763