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ASINEX-ZINC01329955

 MMsINC code: MMs00236939
Type: Neutral
Formula: C17H31N3O2
SMILES:   O=C(NCCC(C)C)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H31N3O2/c1-13(2)10-11-18-16(21)15-9-6-12-20(15)17(22)19-14-7-4-3-5-8-14/h13-15H,3-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.454 g/mol  logS: -3.25385  SlogP: 2.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049271  Sterimol/B1: 3.73809  Sterimol/B2: 3.78095  Sterimol/B3: 3.84905
  Sterimol/B4: 7.36344  Sterimol/L: 18.0051 
 
 Surface and Volume Properties
  Accessible surface: 620.187  Positive charged surface: 490.464  Negative charged surface: 129.723  Volume: 328
  Hydrophobic surface: 519.331  Hydrophilic surface: 100.856
 
 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.