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PUBCHEM-ZINC06080069

 MMsINC code: MMs03532707
Type: Neutral
Formula: C24H20N2O4
SMILES:   Oc1cc(ccc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C24H20N2O4/c27-19-8-4-7-18(15-19)21-20(22(28)17-9-12-25-13-10-17)23(29)24(30)26(21)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,20-21,27H,11,14H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -3.97022  SlogP: 3.07687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128817  Sterimol/B1: 3.14429  Sterimol/B2: 3.42241  Sterimol/B3: 5.05144
  Sterimol/B4: 7.61011  Sterimol/L: 17.9348 
 
 Surface and Volume Properties
  Accessible surface: 668.152  Positive charged surface: 383.732  Negative charged surface: 284.42  Volume: 378.25
  Hydrophobic surface: 506.92  Hydrophilic surface: 161.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03532708
PUBCHEM-ZINC06080069


MMs03532710
PUBCHEM-ZINC06080069


MMs03532709
PUBCHEM-ZINC06080069