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MDPI-ZINC03844546

 MMsINC code: MMs02177804
Type: Neutral
Formula: C28H24N2O4
SMILES:   O(C(=O)c1c2c([nH]c1-c1ccccc1)cc1[nH]c(-c3ccccc3)c(c1c2)C(OCC
)=O)CC
InChI:   InChI=1/C28H24N2O4/c1-3-33-27(31)23-19-15-20-22(16-21(19)29-25(23)17-11-7-5-8-12-17)30-26(18-13-9-6-10-14-18)24(20)28(32)34-4-2/h5-16,29-30H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.51 g/mol  logS: -8.17292  SlogP: 6.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619578  Sterimol/B1: 2.0971  Sterimol/B2: 2.49101  Sterimol/B3: 6.3561
  Sterimol/B4: 9.11692  Sterimol/L: 20.2668 
 
 Surface and Volume Properties
  Accessible surface: 771.841  Positive charged surface: 438.229  Negative charged surface: 324.243  Volume: 434
  Hydrophobic surface: 620.101  Hydrophilic surface: 151.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.