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NCID-ZINC04822032

 MMsINC code: MMs02409513
Type: Ionized
Formula: C33H24N8O5-2
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(C)c(N)c(N=Nc4cc(ccc4)C(=O
)[O-])c3N)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C33H26N8O5/c1-18-15-27(30(35)31(29(18)34)41-39-24-4-2-3-21(16-24)32(43)44)40-37-23-11-7-20(8-12-23)19-5-9-22(10-6-19)36-38-25-13-14-28(42)26(17-25)33(45)46/h2-17,42H,34-35H2,1H3,(H,43,44)(H,45,46)/p-2/b38-36+,40-37+,41-39+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 612.606 g/mol  logS: -9.18964  SlogP: 6.50522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104235  Sterimol/B1: 2.05802  Sterimol/B2: 3.14332  Sterimol/B3: 4.08404
  Sterimol/B4: 12.9061  Sterimol/L: 29.2001 
 
 Surface and Volume Properties
  Accessible surface: 978.678  Positive charged surface: 479.694  Negative charged surface: 495.092  Volume: 557.875
  Hydrophobic surface: 693.521  Hydrophilic surface: 285.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Parent related molecule:


MMs02409512
NCID-ZINC04822032