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ASINEX-ZINC00864491

 MMsINC code: MMs00199039
Type: Tautomer
Formula: C24H19FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)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/h2-12,21,28,30H,13H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.423 g/mol  logS: -4.35577  SlogP: 4.0753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.422478  Sterimol/B1: 2.31419  Sterimol/B2: 5.00647  Sterimol/B3: 8.47455
  Sterimol/B4: 8.5552  Sterimol/L: 13.9456 
 
 Surface and Volume Properties
  Accessible surface: 664.484  Positive charged surface: 406.097  Negative charged surface: 258.387  Volume: 392.375
  Hydrophobic surface: 485.242  Hydrophilic surface: 179.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00199038
ASINEX-ZINC00864491