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NCID-ZINC04429325

 MMsINC code: MMs02387356
Type: Tautomer
Formula: C22H42N4
SMILES:   N(C(=N)CCCCCCCCC(NC1CCCCC1)=N)C1CCCCC1
InChI:   InChI=1/C22H42N4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h19-20H,1-18H2,(H2,23,25)(H2,24,26)

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Potential Energy
Epot(MMFF94)=13.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.606 g/mol  logS: -5.50774  SlogP: 5.90634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132043  Sterimol/B1: 3.09329  Sterimol/B2: 3.30983  Sterimol/B3: 3.59762
  Sterimol/B4: 4.0143  Sterimol/L: 26.6524 
 
 Surface and Volume Properties
  Accessible surface: 763.905  Positive charged surface: 626.972  Negative charged surface: 136.933  Volume: 410.625
  Hydrophobic surface: 666.87  Hydrophilic surface: 97.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02387355
NCID-ZINC04429325