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PUBCHEM-ZINC06294933

 MMsINC code: MMs03663602
Type: Neutral
Formula: C24H20N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2ccncc2)C(=O)C=1O)c1ccc(O)cc1
InChI:   InChI=1/C24H20N2O5/c1-31-19-4-2-3-17(13-19)22(28)20-21(16-5-7-18(27)8-6-16)26(24(30)23(20)29)14-15-9-11-25-12-10-15/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)=107.01 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: 0.102302  Sterimol/B1: 3.82364  Sterimol/B2: 4.33148  Sterimol/B3: 5.34202
  Sterimol/B4: 6.19232  Sterimol/L: 17.7432 
 
 Surface and Volume Properties
  Accessible surface: 633.712  Positive charged surface: 421.517  Negative charged surface: 212.195  Volume: 384.25
  Hydrophobic surface: 445.758  Hydrophilic surface: 187.954
 
 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


MMs03663605
PUBCHEM-ZINC06294933


MMs03663606
PUBCHEM-ZINC06294933


MMs03663603
PUBCHEM-ZINC06294933


MMs03663604
PUBCHEM-ZINC06294933