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PUBCHEM-ZINC05434573

 MMsINC code: MMs03269076
Type: Neutral
Formula: C17H23N3O2+2
SMILES:   O(C[n+]1ccc(cc1)C(C)(C)C)C[n+]1ccc(cc1)\C=N\O
InChI:   InChI=1/C17H22N3O2/c1-17(2,3)16-6-10-20(11-7-16)14-22-13-19-8-4-15(5-9-19)12-18-21/h4-12H,13-14H2,1-3H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -1.79673  SlogP: 2.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790189  Sterimol/B1: 2.98573  Sterimol/B2: 4.51997  Sterimol/B3: 4.71885
  Sterimol/B4: 4.84695  Sterimol/L: 18.2529 
 
 Surface and Volume Properties
  Accessible surface: 603.992  Positive charged surface: 453.849  Negative charged surface: 150.143  Volume: 309.5
  Hydrophobic surface: 371.714  Hydrophilic surface: 232.278
 
 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: no related molecules available.