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NCID-ZINC04901008

 MMsINC code: MMs02415359
Type: Tautomer
Formula: C16H31N
SMILES:   N(CCC(C)C)(CCC(C)C)C1CCCC=C1
InChI:   InChI=1/C16H31N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h6,8,14-16H,5,7,9-13H2,1-4H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -3.86084  SlogP: 4.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169566  Sterimol/B1: 3.12103  Sterimol/B2: 3.78098  Sterimol/B3: 3.95963
  Sterimol/B4: 9.0175  Sterimol/L: 13.0178 
 
 Surface and Volume Properties
  Accessible surface: 537.314  Positive charged surface: 407.448  Negative charged surface: 129.866  Volume: 287.75
  Hydrophobic surface: 438.042  Hydrophilic surface: 99.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02415358
NCID-ZINC04901008