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NCID-ZINC01647850

 MMsINC code: MMs02288238
Type: Neutral
Formula: C28H23N5O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N\NC(=O)c3ccc(N)cc3)C2=O)
C(O)(CC)C1=O
InChI:   InChI=1/C28H23N5O5/c1-2-28(37)21-11-23-24-19(13-33(23)26(35)20(21)14-38-27(28)36)18(17-5-3-4-6-22(17)31-24)12-30-32-25(34)15-7-9-16(29)10-8-15/h3-12,37H,2,13-14,29H2,1H3,(H,32,34)/b30-12+/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.522 g/mol  logS: -6.29169  SlogP: 2.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139446  Sterimol/B1: 2.46565  Sterimol/B2: 4.23262  Sterimol/B3: 4.48753
  Sterimol/B4: 9.97965  Sterimol/L: 21.5922 
 
 Surface and Volume Properties
  Accessible surface: 781.517  Positive charged surface: 467.188  Negative charged surface: 308.347  Volume: 456.25
  Hydrophobic surface: 482.517  Hydrophilic surface: 299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.