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IBS-ZINC02139526

 MMsINC code: MMs01794559
Type: Tautomer
Formula: C16H31N
SMILES:   N(CC(C\C=C(/CCC=C(C)C)\C)(C)C)(C)C
InChI:   InChI=1/C16H31N/c1-14(2)9-8-10-15(3)11-12-16(4,5)13-17(6)7/h9,11H,8,10,12-13H2,1-7H3/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -3.61345  SlogP: 4.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773796  Sterimol/B1: 2.41943  Sterimol/B2: 2.96926  Sterimol/B3: 4.24323
  Sterimol/B4: 7.17483  Sterimol/L: 16.0484 
 
 Surface and Volume Properties
  Accessible surface: 537.801  Positive charged surface: 414.847  Negative charged surface: 122.954  Volume: 294.375
  Hydrophobic surface: 486.633  Hydrophilic surface: 51.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01794558
IBS-ZINC02139526