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IBS-ZINC05351281

 MMsINC code: MMs01943813
Type: Neutral
Formula: C24H19FN2O3
SMILES:   Fc1ccccc1C1N(C(=O)C(Nc2ccccc2)=C1CC(O)=O)c1ccccc1
InChI:   InChI=1/C24H19FN2O3/c25-20-14-8-7-13-18(20)23-19(15-21(28)29)22(26-16-9-3-1-4-10-16)24(30)27(23)17-11-5-2-6-12-17/h1-14,23,26H,15H2,(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.425 g/mol  logS: -5.74222  SlogP: 4.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292264  Sterimol/B1: 4.01745  Sterimol/B2: 4.06244  Sterimol/B3: 6.09148
  Sterimol/B4: 8.67533  Sterimol/L: 14.9238 
 
 Surface and Volume Properties
  Accessible surface: 635.92  Positive charged surface: 343.587  Negative charged surface: 292.333  Volume: 373.375
  Hydrophobic surface: 512.617  Hydrophilic surface: 123.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01943814
IBS-ZINC05351281