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PUBCHEM-ZINC06080066

 MMsINC code: MMs03532698
Type: Tautomer
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7346 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: 0.096405  Sterimol/B1: 3.20053  Sterimol/B2: 4.41546  Sterimol/B3: 5.00608
  Sterimol/B4: 6.89949  Sterimol/L: 18.2123 
 
 Surface and Volume Properties
  Accessible surface: 650.808  Positive charged surface: 377.392  Negative charged surface: 273.416  Volume: 379
  Hydrophobic surface: 484.763  Hydrophilic surface: 166.045
 
 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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Parent related molecule:


MMs03532697
PUBCHEM-ZINC06080066