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NCID-ZINC01664092

 MMsINC code: MMs02300406
Type: Tautomer
Formula: C18H33N
SMILES:   N(CC1(C)C(CCCCC)C(=CC(C)=C1C)C)(C)C
InChI:   InChI=1/C18H33N/c1-8-9-10-11-17-15(3)12-14(2)16(4)18(17,5)13-19(6)7/h12,17H,8-11,13H2,1-7H3/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=85.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.469 g/mol  logS: -4.05638  SlogP: 5.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280645  Sterimol/B1: 3.18121  Sterimol/B2: 5.60516  Sterimol/B3: 5.99238
  Sterimol/B4: 6.08672  Sterimol/L: 13.4187 
 
 Surface and Volume Properties
  Accessible surface: 549.495  Positive charged surface: 433.944  Negative charged surface: 115.551  Volume: 317.125
  Hydrophobic surface: 513.364  Hydrophilic surface: 36.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs02300405
NCID-ZINC01664092