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NCID-ZINC04901016

 MMsINC code: MMs02415367
Type: Tautomer
Formula: C22H43N
SMILES:   N(CC(CCCC)CC)(CC(CCCC)CC)C1CCCC=C1
InChI:   InChI=1/C22H43N/c1-5-9-14-20(7-3)18-23(22-16-12-11-13-17-22)19-21(8-4)15-10-6-2/h12,16,20-22H,5-11,13-15,17-19H2,1-4H3/t20-,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=93.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.593 g/mol  logS: -6.32526  SlogP: 6.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139725  Sterimol/B1: 3.94591  Sterimol/B2: 4.78931  Sterimol/B3: 5.1184
  Sterimol/B4: 6.90238  Sterimol/L: 17.2649 
 
 Surface and Volume Properties
  Accessible surface: 639.001  Positive charged surface: 497.353  Negative charged surface: 141.648  Volume: 388.625
  Hydrophobic surface: 550.027  Hydrophilic surface: 88.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02415366
NCID-ZINC04901016