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CHEMBRIDGE-ZINC01162668

 MMsINC code: MMs00676551
Type: Neutral
Formula: C24H22FN3O3
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H22FN3O3/c1-16-3-5-17(6-4-16)21-20(22(29)18-7-9-19(25)10-8-18)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,20-21H,2,12-13H2,1H3/t20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.456 g/mol  logS: -5.02418  SlogP: 3.73432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133183  Sterimol/B1: 2.00713  Sterimol/B2: 3.34793  Sterimol/B3: 5.58801
  Sterimol/B4: 11.6163  Sterimol/L: 17.5657 
 
 Surface and Volume Properties
  Accessible surface: 701.075  Positive charged surface: 404.658  Negative charged surface: 296.418  Volume: 393.75
  Hydrophobic surface: 568.62  Hydrophilic surface: 132.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00676552
CHEMBRIDGE-ZINC01162668


MMs00676553
CHEMBRIDGE-ZINC01162668


MMs00676554
CHEMBRIDGE-ZINC01162668