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ANALYTICONDISCOVERY-ZINC05412809

 MMsINC code: MMs00036577
Type: Neutral
Formula: C19H33N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N(CCC#N)C)CCCCC
InChI:   InChI=1/C19H33N3O2/c1-4-6-7-9-18(23)22-13-10-17(16(5-2)15-22)14-19(24)21(3)12-8-11-20/h16-17H,4-10,12-15H2,1-3H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=43.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -2.9654  SlogP: 3.20358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629699  Sterimol/B1: 3.01027  Sterimol/B2: 4.48607  Sterimol/B3: 4.73866
  Sterimol/B4: 8.16461  Sterimol/L: 18.9397 
 
 Surface and Volume Properties
  Accessible surface: 647.635  Positive charged surface: 504.866  Negative charged surface: 142.769  Volume: 359.875
  Hydrophobic surface: 484.511  Hydrophilic surface: 163.124
 
 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.