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PUBCHEM-ZINC05409264

 MMsINC code: MMs03260070
Type: Neutral
Formula: C24H19N3O4
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1
InChI:   InChI=1/C24H19N3O4/c28-21(12-13-22(29)30)25-18-9-6-16(7-10-18)24-26-19-11-8-17(14-20(19)27-24)23(31)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,28)(H,26,27)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -6.52482  SlogP: 4.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117044  Sterimol/B1: 2.49442  Sterimol/B2: 2.87626  Sterimol/B3: 2.8981
  Sterimol/B4: 8.22944  Sterimol/L: 23.6473 
 
 Surface and Volume Properties
  Accessible surface: 702.554  Positive charged surface: 399.715  Negative charged surface: 302.84  Volume: 381.5
  Hydrophobic surface: 492.093  Hydrophilic surface: 210.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03260071
PUBCHEM-ZINC05409264