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PUBCHEM-ZINC06385253

 MMsINC code: MMs03699477
Type: Neutral
Formula: C22H41NO
SMILES:   O=C(NCC)CC(CCCC(CCC=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C22H41NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h17-18H,7-16H2,1-6H3,(H,23,24)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=70.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.576 g/mol  logS: -7.42219  SlogP: 6.2619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395843  Sterimol/B1: 3.09329  Sterimol/B2: 4.22232  Sterimol/B3: 4.388
  Sterimol/B4: 4.76258  Sterimol/L: 22.1137 
 
 Surface and Volume Properties
  Accessible surface: 688.047  Positive charged surface: 520.045  Negative charged surface: 168.002  Volume: 389.625
  Hydrophobic surface: 554.725  Hydrophilic surface: 133.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.