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PUBCHEM-ZINC06079836

 MMsINC code: MMs03532431
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O1CCN(CC1)CCCN1C(\C(=C(\O)/c2ccncc2)\C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C23H25N3O5/c27-18-4-1-3-17(15-18)20-19(21(28)16-5-7-24-8-6-16)22(29)23(30)26(20)10-2-9-25-11-13-31-14-12-25/h1,3-8,15,20,27-28H,2,9-14H2/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -2.63365  SlogP: 2.0267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10041  Sterimol/B1: 2.80316  Sterimol/B2: 3.34684  Sterimol/B3: 5.42215
  Sterimol/B4: 8.75272  Sterimol/L: 17.9477 
 
 Surface and Volume Properties
  Accessible surface: 693.876  Positive charged surface: 516.527  Negative charged surface: 177.349  Volume: 397.625
  Hydrophobic surface: 520.127  Hydrophilic surface: 173.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03532429
PUBCHEM-ZINC06079836