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NCID-ZINC04523167

 MMsINC code: MMs02389675
Type: Ionized
Formula: C27H22N5O3-
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(C)c(N)cc3C)cc2)cc1C(=O)[O
-]
InChI:   InChI=1/C27H23N5O3/c1-16-14-25(17(2)13-24(16)28)32-30-21-9-5-19(6-10-21)18-3-7-20(8-4-18)29-31-22-11-12-26(33)23(15-22)27(34)35/h3-15,33H,28H2,1-2H3,(H,34,35)/p-1/b31-29+,32-30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.505 g/mol  logS: -7.50658  SlogP: 6.45254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00613278  Sterimol/B1: 2.31966  Sterimol/B2: 2.49188  Sterimol/B3: 3.42716
  Sterimol/B4: 7.59457  Sterimol/L: 26.0204 
 
 Surface and Volume Properties
  Accessible surface: 798.661  Positive charged surface: 419.538  Negative charged surface: 374.557  Volume: 442.25
  Hydrophobic surface: 629.901  Hydrophilic surface: 168.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02389674
NCID-ZINC04523167