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NCID-ZINC01664093

 MMsINC code: MMs02300408
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+/m0/s1

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Potential Energy
Epot(MMFF94)=99.5213 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: 0.271864  Sterimol/B1: 2.8706  Sterimol/B2: 5.94581  Sterimol/B3: 5.94728
  Sterimol/B4: 5.94978  Sterimol/L: 13.4506 
 
 Surface and Volume Properties
  Accessible surface: 544.843  Positive charged surface: 424.02  Negative charged surface: 120.824  Volume: 315.125
  Hydrophobic surface: 504.763  Hydrophilic surface: 40.08
 
 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:


MMs02300407
NCID-ZINC01664093