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ANALYTICONDISCOVERY-ZINC05413684

 MMsINC code: MMs00036776
Type: Neutral
Formula: C18H31N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N(CC#N)C)CCCCC
InChI:   InChI=1/C18H31N3O2/c1-4-6-7-8-17(22)21-11-9-16(15(5-2)14-21)13-18(23)20(3)12-10-19/h15-16H,4-9,11-14H2,1-3H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.465 g/mol  logS: -3.08348  SlogP: 2.81348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685661  Sterimol/B1: 2.9585  Sterimol/B2: 4.43049  Sterimol/B3: 4.76416
  Sterimol/B4: 7.4106  Sterimol/L: 18.4364 
 
 Surface and Volume Properties
  Accessible surface: 620.377  Positive charged surface: 477.101  Negative charged surface: 143.276  Volume: 343.625
  Hydrophobic surface: 453.71  Hydrophilic surface: 166.667
 
 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.