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PUBCHEM-ZINC05863107

 MMsINC code: MMs03422726
Type: Neutral
Formula: C18H20N3O4+
SMILES:   O(CC)c1cc([N+]#N)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H19N3O4/c1-4-24-16-11-15(21-19)17(25-5-2)10-14(16)20-18(22)12-6-8-13(23-3)9-7-12/h6-11H,4-5H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.20105  SlogP: 4.22948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239986  Sterimol/B1: 2.43083  Sterimol/B2: 2.71442  Sterimol/B3: 3.1973
  Sterimol/B4: 11.8191  Sterimol/L: 17.9336 
 
 Surface and Volume Properties
  Accessible surface: 636.705  Positive charged surface: 414.418  Negative charged surface: 222.287  Volume: 324.125
  Hydrophobic surface: 478.137  Hydrophilic surface: 158.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.