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PUBCHEM-ZINC06294926

 MMsINC code: MMs03663573
Type: Neutral
Formula: C24H20N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cc(O)ccc1
InChI:   InChI=1/C24H20N2O5/c1-31-19-9-3-7-17(12-19)22(28)20-21(16-6-2-8-18(27)11-16)26(24(30)23(20)29)14-15-5-4-10-25-13-15/h2-13,21,27,29H,14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -4.06079  SlogP: 3.9362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101618  Sterimol/B1: 4.08762  Sterimol/B2: 4.18825  Sterimol/B3: 5.20349
  Sterimol/B4: 6.22276  Sterimol/L: 17.7854 
 
 Surface and Volume Properties
  Accessible surface: 642.562  Positive charged surface: 419.011  Negative charged surface: 223.551  Volume: 384.375
  Hydrophobic surface: 456.864  Hydrophilic surface: 185.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03663576
PUBCHEM-ZINC06294926


MMs03663574
PUBCHEM-ZINC06294926


MMs03663575
PUBCHEM-ZINC06294926