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PUBCHEM-ZINC06794995

 MMsINC code: MMs03862607
Type: Neutral
Formula: C22H40N2O2
SMILES:   O=C(NC1CCCC(C)C1C)CCCCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H40N2O2/c1-15-9-7-11-19(17(15)3)23-21(25)13-5-6-14-22(26)24-20-12-8-10-16(2)18(20)4/h15-20H,5-14H2,1-4H3,(H,23,25)(H,24,26)/t15-,16+,17-,18+,19+,20-

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Potential Energy
Epot(MMFF94)=57.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.574 g/mol  logS: -4.47932  SlogP: 4.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222632  Sterimol/B1: 2.47126  Sterimol/B2: 3.13939  Sterimol/B3: 4.1061
  Sterimol/B4: 5.53623  Sterimol/L: 22.9861 
 
 Surface and Volume Properties
  Accessible surface: 702.353  Positive charged surface: 539.786  Negative charged surface: 162.567  Volume: 396.5
  Hydrophobic surface: 557.341  Hydrophilic surface: 145.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.