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ASINEX-ZINC04419856

 MMsINC code: MMs00335163
Type: Tautomer
Formula: C25H19N3O3
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C/1\c2c(N(C)C\1=O)cccc2
InChI:   InChI=1/C25H19N3O3/c1-27-20-12-6-4-9-16(20)18(24(27)29)15-23-26-19-11-5-3-10-17(19)25(30)28(23)21-13-7-8-14-22(21)31-2/h3-15H,1-2H3/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.48795  SlogP: 4.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192514  Sterimol/B1: 2.48972  Sterimol/B2: 3.31941  Sterimol/B3: 6.23417
  Sterimol/B4: 11.057  Sterimol/L: 13.761 
 
 Surface and Volume Properties
  Accessible surface: 648.278  Positive charged surface: 407.322  Negative charged surface: 240.956  Volume: 383.625
  Hydrophobic surface: 568.024  Hydrophilic surface: 80.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00335162
ASINEX-ZINC04419856