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IBS-ZINC04312219

 MMsINC code: MMs01884234
Type: Neutral
Formula: C26H22FNO3
SMILES:   Fc1ccc(cc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C26H22FNO3/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(27)14-12-19)28(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,22-23H,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)=89.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.464 g/mol  logS: -6.35921  SlogP: 4.42379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896584  Sterimol/B1: 3.14901  Sterimol/B2: 3.63283  Sterimol/B3: 4.80902
  Sterimol/B4: 8.21226  Sterimol/L: 19.5914 
 
 Surface and Volume Properties
  Accessible surface: 694.268  Positive charged surface: 351.394  Negative charged surface: 342.874  Volume: 397.5
  Hydrophobic surface: 598.99  Hydrophilic surface: 95.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01884235
IBS-ZINC04312219


MMs01884236
IBS-ZINC04312219


MMs01884237
IBS-ZINC04312219