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PUBCHEM-ZINC05457301

 MMsINC code: MMs03275261
Type: Neutral
Formula: C20H35N
SMILES:   N(CCCCCCCCCCC#CC#CCCCC)(C)C
InChI:   InChI=1/C20H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-6,11-20H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.507 g/mol  logS: -6.90161  SlogP: 5.25592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994513  Sterimol/B1: 2.80891  Sterimol/B2: 3.28622  Sterimol/B3: 3.63155
  Sterimol/B4: 3.73615  Sterimol/L: 27.806 
 
 Surface and Volume Properties
  Accessible surface: 734.304  Positive charged surface: 588.486  Negative charged surface: 94.0072  Volume: 363.5
  Hydrophobic surface: 675.022  Hydrophilic surface: 59.282
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03275262
PUBCHEM-ZINC05457301