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CHEMBRIDGE-ZINC04023555

 MMsINC code: MMs00759872
Type: Tautomer
Formula: C19H36N2
SMILES:   N(CCCNCC1CC=C(CC1C)CCC=C(C)C)(C)C
InChI:   InChI=1/C19H36N2/c1-16(2)8-6-9-18-10-11-19(17(3)14-18)15-20-12-7-13-21(4)5/h8,10,17,19-20H,6-7,9,11-15H2,1-5H3/t17-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=46.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.511 g/mol  logS: -3.16667  SlogP: 4.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310948  Sterimol/B1: 2.37689  Sterimol/B2: 2.51933  Sterimol/B3: 4.25135
  Sterimol/B4: 8.74286  Sterimol/L: 20.4033 
 
 Surface and Volume Properties
  Accessible surface: 654.945  Positive charged surface: 539.099  Negative charged surface: 115.846  Volume: 349.625
  Hydrophobic surface: 593.404  Hydrophilic surface: 61.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00759871
CHEMBRIDGE-ZINC04023555