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PUBCHEM-ZINC05731802

 MMsINC code: MMs03363665
Type: Neutral
Formula: C18H27N4O2+
SMILES:   O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)CCC)cc2)C
InChI:   InChI=1/C18H26N4O2/c1-3-4-18(23)19-14-5-6-16-15(13-14)20-17(21(16)2)7-8-22-9-11-24-12-10-22/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.65686  SlogP: 1.96487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376453  Sterimol/B1: 2.52876  Sterimol/B2: 3.4276  Sterimol/B3: 3.54045
  Sterimol/B4: 7.79824  Sterimol/L: 18.971 
 
 Surface and Volume Properties
  Accessible surface: 632.246  Positive charged surface: 516.392  Negative charged surface: 115.855  Volume: 338.25
  Hydrophobic surface: 489.354  Hydrophilic surface: 142.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03363666
PUBCHEM-ZINC05731802