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CHEMSTAR-ZINC04044765

 MMsINC code: MMs01089246
Type: Neutral
Formula: C26H22N4O4
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(O)=O)cc1C(=O)Nc1ccccc1N(C)C
InChI:   InChI=1/C26H22N4O4/c1-30(2)23-10-6-5-9-21(23)27-25(32)20-15-22(18-7-3-4-8-19(18)24(20)31)29-28-17-13-11-16(12-14-17)26(33)34/h3-15,31H,1-2H3,(H,27,32)(H,33,34)/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.486 g/mol  logS: -6.66041  SlogP: 5.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386848  Sterimol/B1: 2.93535  Sterimol/B2: 3.19338  Sterimol/B3: 4.08429
  Sterimol/B4: 12.179  Sterimol/L: 18.8797 
 
 Surface and Volume Properties
  Accessible surface: 734  Positive charged surface: 437.139  Negative charged surface: 286.616  Volume: 423.375
  Hydrophobic surface: 575.794  Hydrophilic surface: 158.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01089247
CHEMSTAR-ZINC04044765