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ASINEX-ZINC00864492

 MMsINC code: MMs00199044
Type: Tautomer
Formula: C24H19FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C24H19FN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,20-21,28H,13H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.423 g/mol  logS: -4.25411  SlogP: 3.4485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258012  Sterimol/B1: 2.20412  Sterimol/B2: 2.68103  Sterimol/B3: 6.60799
  Sterimol/B4: 8.87291  Sterimol/L: 14.8997 
 
 Surface and Volume Properties
  Accessible surface: 590.678  Positive charged surface: 366.486  Negative charged surface: 224.192  Volume: 384
  Hydrophobic surface: 420.117  Hydrophilic surface: 170.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs00199042
ASINEX-ZINC00864492