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PUBCHEM-ZINC06294277

 MMsINC code: MMs03662067
Type: Neutral
Formula: C24H22N2O5
SMILES:   o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(OCCC)ccc1
InChI:   InChI=1/C24H22N2O5/c1-2-11-30-18-8-3-7-17(13-18)22(27)20-21(19-9-5-12-31-19)26(24(29)23(20)28)15-16-6-4-10-25-14-16/h3-10,12-14,20-21H,2,11,15H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.60163  SlogP: 3.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813214  Sterimol/B1: 3.71497  Sterimol/B2: 5.36366  Sterimol/B3: 5.44265
  Sterimol/B4: 7.56393  Sterimol/L: 18.0266 
 
 Surface and Volume Properties
  Accessible surface: 701.768  Positive charged surface: 416.338  Negative charged surface: 285.43  Volume: 396.375
  Hydrophobic surface: 551.338  Hydrophilic surface: 150.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03662068
PUBCHEM-ZINC06294277


MMs03662069
PUBCHEM-ZINC06294277


MMs03662070
PUBCHEM-ZINC06294277