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PUBCHEM-ZINC05489828

 MMsINC code: MMs03284767
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H26N2O5/c1-30-19-9-7-18(8-10-19)22(27)20-21(17-5-3-2-4-6-17)26(24(29)23(20)28)12-11-25-13-15-31-16-14-25/h2-10,20-21H,11-16H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.00069  SlogP: 2.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810181  Sterimol/B1: 3.14928  Sterimol/B2: 4.77688  Sterimol/B3: 5.03807
  Sterimol/B4: 5.44919  Sterimol/L: 19.7019 
 
 Surface and Volume Properties
  Accessible surface: 684.836  Positive charged surface: 463.363  Negative charged surface: 221.473  Volume: 401.125
  Hydrophobic surface: 560.942  Hydrophilic surface: 123.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03284768
PUBCHEM-ZINC05489828