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IBS-ZINC01755125

 MMsINC code: MMs01772870
Type: Neutral
Formula: C19H26NO+
SMILES:   OCC#CC[N+](CCC)(CCC)CC#Cc1ccccc1
InChI:   InChI=1/C19H26NO/c1-3-14-20(15-4-2,16-8-9-18-21)17-10-13-19-11-6-5-7-12-19/h5-7,11-12,21H,3-4,14-18H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -3.83785  SlogP: 2.67062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147345  Sterimol/B1: 2.3744  Sterimol/B2: 3.97974  Sterimol/B3: 4.41686
  Sterimol/B4: 9.77095  Sterimol/L: 17.2463 
 
 Surface and Volume Properties
  Accessible surface: 597.967  Positive charged surface: 397.331  Negative charged surface: 200.635  Volume: 321.125
  Hydrophobic surface: 433.332  Hydrophilic surface: 164.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.