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CHEMBRIDGE-ZINC01142194

 MMsINC code: MMs00670256
Type: Neutral
Formula: C26H23NO4
SMILES:   Oc1ccc(cc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C26H23NO4/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(28)14-12-19)27(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,22-23,28H,15-16H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.70228  SlogP: 3.99029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931385  Sterimol/B1: 3.44505  Sterimol/B2: 3.5606  Sterimol/B3: 5.03571
  Sterimol/B4: 8.22096  Sterimol/L: 19.5107 
 
 Surface and Volume Properties
  Accessible surface: 701.966  Positive charged surface: 378.676  Negative charged surface: 323.29  Volume: 402.875
  Hydrophobic surface: 554.204  Hydrophilic surface: 147.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00670258
CHEMBRIDGE-ZINC01142194


MMs00670259
CHEMBRIDGE-ZINC01142194


MMs00670257
CHEMBRIDGE-ZINC01142194