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PUBCHEM-ZINC01030657

 MMsINC code: MMs02760149
Type: Neutral
Formula: C25H19FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1cc2OCOc2cc1
InChI:   InChI=1/C25H19FN2O3/c26-17-8-5-15(6-9-17)25(29)28-12-11-19-18-3-1-2-4-20(18)27-23(19)24(28)16-7-10-21-22(13-16)31-14-30-21/h1-10,13,24,27H,11-12,14H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.436 g/mol  logS: -5.83759  SlogP: 4.91907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295853  Sterimol/B1: 4.4707  Sterimol/B2: 4.97695  Sterimol/B3: 7.04437
  Sterimol/B4: 7.23247  Sterimol/L: 14.1678 
 
 Surface and Volume Properties
  Accessible surface: 634.481  Positive charged surface: 362.566  Negative charged surface: 266.747  Volume: 376
  Hydrophobic surface: 533.377  Hydrophilic surface: 101.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.