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PUBCHEM-ZINC06194463

 MMsINC code: MMs03596562
Type: Neutral
Formula: C25H21FN2O4
SMILES:   Fc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(C)c(OC)cc1
InChI:   InChI=1/C25H21FN2O4/c1-15-12-18(7-10-20(15)32-2)23(29)21-22(17-5-8-19(26)9-6-17)28(25(31)24(21)30)14-16-4-3-11-27-13-16/h3-13,22,30H,14H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.451 g/mol  logS: -4.87819  SlogP: 4.67812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134682  Sterimol/B1: 3.5431  Sterimol/B2: 4.53664  Sterimol/B3: 5.59312
  Sterimol/B4: 6.56769  Sterimol/L: 17.0916 
 
 Surface and Volume Properties
  Accessible surface: 651.665  Positive charged surface: 416.277  Negative charged surface: 235.388  Volume: 397.75
  Hydrophobic surface: 528.284  Hydrophilic surface: 123.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03596563
PUBCHEM-ZINC06194463


MMs03596565
PUBCHEM-ZINC06194463


MMs03596564
PUBCHEM-ZINC06194463