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IBS-ZINC04184733

 MMsINC code: MMs01882215
Type: Neutral
Formula: C20H38NO2+
SMILES:   O(C(=O)C[N+]1(CCCCC1)C)C1CCCCCCCCCCC1
InChI:   InChI=1/C20H38NO2/c1-21(16-12-9-13-17-21)18-20(22)23-19-14-10-7-5-3-2-4-6-8-11-15-19/h19H,2-18H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.529 g/mol  logS: -5.08283  SlogP: 4.8334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115457  Sterimol/B1: 3.50691  Sterimol/B2: 3.85237  Sterimol/B3: 5.08325
  Sterimol/B4: 6.14109  Sterimol/L: 15.3431 
 
 Surface and Volume Properties
  Accessible surface: 590.396  Positive charged surface: 485.601  Negative charged surface: 104.795  Volume: 360.5
  Hydrophobic surface: 551.666  Hydrophilic surface: 38.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.