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ASINEX-ZINC00797950

 MMsINC code: MMs00168556
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,19-20H,14H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -3.06294  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149565  Sterimol/B1: 4.39889  Sterimol/B2: 4.75213  Sterimol/B3: 5.01578
  Sterimol/B4: 5.51767  Sterimol/L: 17.7222 
 
 Surface and Volume Properties
  Accessible surface: 613.028  Positive charged surface: 405.27  Negative charged surface: 207.758  Volume: 372.375
  Hydrophobic surface: 470.364  Hydrophilic surface: 142.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00168555
ASINEX-ZINC00797950