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PUBCHEM-ZINC04614270

 MMsINC code: MMs03141643
Type: Neutral
Formula: C22H42N2O2
SMILES:   O=C(N1CC(N(CC1C)C(=O)C(CCCC)CC)C)C(CCCC)CC
InChI:   InChI=1/C22H42N2O2/c1-7-11-13-19(9-3)21(25)23-15-18(6)24(16-17(23)5)22(26)20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3/t17-,18+,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=128.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.59 g/mol  logS: -5.47052  SlogP: 4.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586768  Sterimol/B1: 3.15721  Sterimol/B2: 4.41514  Sterimol/B3: 5.18292
  Sterimol/B4: 5.47279  Sterimol/L: 21.9437 
 
 Surface and Volume Properties
  Accessible surface: 688.604  Positive charged surface: 518.964  Negative charged surface: 169.64  Volume: 410.375
  Hydrophobic surface: 543.802  Hydrophilic surface: 144.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.