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PUBCHEM-ZINC06457505

 MMsINC code: MMs03743754
Type: Neutral
Formula: C24H18N4O4
SMILES:   Oc1[nH]c2c(cccc2C(O)=O)c1N=NC(=O)CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H18N4O4/c29-20(26-27-22-16-8-5-9-17(24(31)32)21(16)25-23(22)30)12-13-28-18-10-3-1-6-14(18)15-7-2-4-11-19(15)28/h1-11,25,30H,12-13H2,(H,31,32)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.432 g/mol  logS: -5.75659  SlogP: 5.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630133  Sterimol/B1: 2.95625  Sterimol/B2: 3.66964  Sterimol/B3: 5.23774
  Sterimol/B4: 8.97218  Sterimol/L: 20.0476 
 
 Surface and Volume Properties
  Accessible surface: 707.75  Positive charged surface: 371.544  Negative charged surface: 319.948  Volume: 387.75
  Hydrophobic surface: 517.218  Hydrophilic surface: 190.532
 
 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


MMs03743755
PUBCHEM-ZINC06457505