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ASINEX-ZINC00799030

 MMsINC code: MMs00169291
Type: Tautomer
Formula: C23H18FN3O4
SMILES:   Fc1cc(ccc1OC)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C23H18FN3O4/c1-31-18-5-4-16(11-17(18)24)21(28)19-20(15-6-9-25-10-7-15)27(23(30)22(19)29)13-14-3-2-8-26-12-14/h2-12,20,28H,13H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.412 g/mol  logS: -3.45958  SlogP: 3.6081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179568  Sterimol/B1: 2.80835  Sterimol/B2: 3.23005  Sterimol/B3: 5.7027
  Sterimol/B4: 7.69147  Sterimol/L: 15.1975 
 
 Surface and Volume Properties
  Accessible surface: 588.949  Positive charged surface: 389.509  Negative charged surface: 199.44  Volume: 374.875
  Hydrophobic surface: 430.455  Hydrophilic surface: 158.494
 
 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:


MMs00169290
ASINEX-ZINC00799030