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IBS-ZINC02139044

 MMsINC code: MMs01794490
Type: Tautomer
Formula: C14H27N
SMILES:   N(CC(C)C)C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C14H27N/c1-12(2)7-6-8-14(5)9-10-15-11-13(3)4/h7,9,13,15H,6,8,10-11H2,1-5H3/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -3.09912  SlogP: 3.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435308  Sterimol/B1: 2.95035  Sterimol/B2: 3.52356  Sterimol/B3: 4.05338
  Sterimol/B4: 4.73458  Sterimol/L: 17.0504 
 
 Surface and Volume Properties
  Accessible surface: 533.004  Positive charged surface: 397.071  Negative charged surface: 135.932  Volume: 261.625
  Hydrophobic surface: 450.147  Hydrophilic surface: 82.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01794489
IBS-ZINC02139044