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PUBCHEM-ZINC06042792

 MMsINC code: MMs03509430
Type: Neutral
Formula: C26H50N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)C(CCCC)CC)C)C(CCCC)CC
InChI:   InChI=1/C26H50N2O2/c1-8-12-14-20(10-3)23(29)27-19-26(7)17-22(16-25(5,6)18-26)28-24(30)21(11-4)15-13-9-2/h20-22H,8-19H2,1-7H3,(H,27,29)(H,28,30)/t20-,21+,22-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=69.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.698 g/mol  logS: -7.1437  SlogP: 6.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529313  Sterimol/B1: 3.83241  Sterimol/B2: 3.84514  Sterimol/B3: 4.44265
  Sterimol/B4: 9.93311  Sterimol/L: 22.3094 
 
 Surface and Volume Properties
  Accessible surface: 823.947  Positive charged surface: 608.67  Negative charged surface: 215.277  Volume: 480.625
  Hydrophobic surface: 636.251  Hydrophilic surface: 187.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.