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ASINEX-ZINC00864498

 MMsINC code: MMs00199060
Type: Tautomer
Formula: C25H21FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cc(OC)c(OC)
cc1
InChI:   InChI=1/C25H21FN2O5/c1-32-19-10-7-17(12-20(19)33-2)22-21(23(29)16-5-8-18(26)9-6-16)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.45 g/mol  logS: -4.7681  SlogP: 4.2217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260184  Sterimol/B1: 2.50595  Sterimol/B2: 4.11579  Sterimol/B3: 5.05713
  Sterimol/B4: 10.62  Sterimol/L: 14.5323 
 
 Surface and Volume Properties
  Accessible surface: 617.458  Positive charged surface: 414.254  Negative charged surface: 203.204  Volume: 405.75
  Hydrophobic surface: 472.275  Hydrophilic surface: 145.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00199059
ASINEX-ZINC00864498