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PUBCHEM-ZINC06480988

 MMsINC code: MMs03757387
Type: Tautomer
Formula: C16H28N2
SMILES:   N(C)(C)C1CC(CC(C1=N)C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/b17-16+/t11-,12+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=90.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -3.64704  SlogP: 3.72887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148634  Sterimol/B1: 3.21861  Sterimol/B2: 4.37426  Sterimol/B3: 4.84967
  Sterimol/B4: 5.98635  Sterimol/L: 12.9261 
 
 Surface and Volume Properties
  Accessible surface: 495.1  Positive charged surface: 413.433  Negative charged surface: 81.667  Volume: 279.125
  Hydrophobic surface: 424.683  Hydrophilic surface: 70.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03757386
PUBCHEM-ZINC06480988