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PUBCHEM-ZINC06079814

 MMsINC code: MMs03532405
Type: Tautomer
Formula: C22H23N3O5
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\c2ccncc2)\C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C22H23N3O5/c26-17-3-1-2-16(14-17)19-18(20(27)15-4-6-23-7-5-15)21(28)22(29)25(19)9-8-24-10-12-30-13-11-24/h1-7,14,19,26-27H,8-13H2/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -2.43188  SlogP: 1.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160923  Sterimol/B1: 2.48773  Sterimol/B2: 4.38443  Sterimol/B3: 6.99782
  Sterimol/B4: 7.04045  Sterimol/L: 15.1561 
 
 Surface and Volume Properties
  Accessible surface: 607.71  Positive charged surface: 434.583  Negative charged surface: 173.127  Volume: 376.75
  Hydrophobic surface: 420.964  Hydrophilic surface: 186.746
 
 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:


MMs03532403
PUBCHEM-ZINC06079814