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IBS-ZINC02139526

 MMsINC code: MMs01794558
Type: Neutral
Formula: C16H32N+
SMILES:   [NH+](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/p+1/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -3.58906  SlogP: 3.2399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516457  Sterimol/B1: 2.34742  Sterimol/B2: 2.35615  Sterimol/B3: 4.07182
  Sterimol/B4: 6.33042  Sterimol/L: 17.3921 
 
 Surface and Volume Properties
  Accessible surface: 555.354  Positive charged surface: 444.975  Negative charged surface: 110.38  Volume: 304.625
  Hydrophobic surface: 468.124  Hydrophilic surface: 87.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01794559
IBS-ZINC02139526