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ASINEX-ZINC01157130

 MMsINC code: MMs00229676
Type: Tautomer
Formula: C25H29FN2O3
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1ccc(cc1)C(C)
C
InChI:   InChI=1/C25H29FN2O3/c1-16(2)17-6-8-18(9-7-17)22-21(23(29)19-10-12-20(26)13-11-19)24(30)25(31)28(22)15-5-14-27(3)4/h6-13,16,22,29H,5,14-15H2,1-4H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -5.7616  SlogP: 4.418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102337  Sterimol/B1: 2.39902  Sterimol/B2: 2.88167  Sterimol/B3: 5.37731
  Sterimol/B4: 10.0339  Sterimol/L: 17.8768 
 
 Surface and Volume Properties
  Accessible surface: 704.785  Positive charged surface: 486.729  Negative charged surface: 218.056  Volume: 416.875
  Hydrophobic surface: 574.06  Hydrophilic surface: 130.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00229673
ASINEX-ZINC01157130