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ASINEX-ZINC04888413

 MMsINC code: MMs00394949
Type: Neutral
Formula: C17H31N3O2
SMILES:   O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)C(C)(C)C
InChI:   InChI=1/C17H31N3O2/c1-17(2,3)15(21)18-14-9-11-20(12-10-14)16(22)19-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=5.86613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.454 g/mol  logS: -2.3071  SlogP: 2.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064873  Sterimol/B1: 2.86072  Sterimol/B2: 2.9129  Sterimol/B3: 4.99591
  Sterimol/B4: 5.70597  Sterimol/L: 18.1711 
 
 Surface and Volume Properties
  Accessible surface: 601.026  Positive charged surface: 462.299  Negative charged surface: 138.727  Volume: 324.625
  Hydrophobic surface: 491.361  Hydrophilic surface: 109.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.