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PUBCHEM-ZINC05467776

 MMsINC code: MMs03278251
Type: Neutral
Formula: C12H23N
SMILES:   N(C(CC)C)C\C=C\CCCC=C
InChI:   InChI=1/C12H23N/c1-4-6-7-8-9-10-11-13-12(3)5-2/h4,9-10,12-13H,1,5-8,11H2,2-3H3/b10-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.34541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -2.74858  SlogP: 3.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429257  Sterimol/B1: 2.43152  Sterimol/B2: 2.91633  Sterimol/B3: 3.22063
  Sterimol/B4: 6.04921  Sterimol/L: 15.5956 
 
 Surface and Volume Properties
  Accessible surface: 490.299  Positive charged surface: 354.434  Negative charged surface: 135.865  Volume: 229.375
  Hydrophobic surface: 357.46  Hydrophilic surface: 132.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03278252
PUBCHEM-ZINC05467776