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CHEMBLOCK-ZINC01438382

 MMsINC code: MMs00525645
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc1OC
InChI:   InChI=1/C24H19FN2O4/c1-31-19-7-3-2-6-18(19)21-20(22(28)16-8-10-17(25)11-9-16)23(29)24(30)27(21)14-15-5-4-12-26-13-15/h2-13,21,28H,14H2,1H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.71772  SlogP: 4.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31286  Sterimol/B1: 1.969  Sterimol/B2: 4.8228  Sterimol/B3: 4.92414
  Sterimol/B4: 9.46342  Sterimol/L: 14.8265 
 
 Surface and Volume Properties
  Accessible surface: 607.865  Positive charged surface: 363.187  Negative charged surface: 244.678  Volume: 379.375
  Hydrophobic surface: 473.703  Hydrophilic surface: 134.162
 
 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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Parent related molecule:


MMs00525642
CHEMBLOCK-ZINC01438382