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PUBCHEM-ZINC05425127

 MMsINC code: MMs03266376
Type: Neutral
Formula: C18H31N
SMILES:   N(=C\1/CC(CC(=C/1)C)(C)C)/C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C18H31N/c1-13-7-15(11-17(3,4)9-13)19-16-8-14(2)10-18(5,6)12-16/h7,14,16H,8-12H2,1-6H3/b19-15-/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=71.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.453 g/mol  logS: -5.32802  SlogP: 5.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158141  Sterimol/B1: 2.27632  Sterimol/B2: 2.47827  Sterimol/B3: 5.64943
  Sterimol/B4: 6.80772  Sterimol/L: 14.0383 
 
 Surface and Volume Properties
  Accessible surface: 533.095  Positive charged surface: 388.659  Negative charged surface: 144.436  Volume: 302
  Hydrophobic surface: 437.433  Hydrophilic surface: 95.662
 
 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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Ions/Tautomers related molecules: no related molecules available.