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ASINEX-ZINC00799031

 MMsINC code: MMs00169297
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.646 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: 0.143873  Sterimol/B1: 3.30012  Sterimol/B2: 4.21389  Sterimol/B3: 5.34316
  Sterimol/B4: 7.52101  Sterimol/L: 17.2927 
 
 Surface and Volume Properties
  Accessible surface: 644.698  Positive charged surface: 430.141  Negative charged surface: 214.557  Volume: 375.125
  Hydrophobic surface: 516.935  Hydrophilic surface: 127.763
 
 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:


MMs00169294
ASINEX-ZINC00799031