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IBS-ZINC05324173

 MMsINC code: MMs01939345
Type: Neutral
Formula: C25H19FN2O3
SMILES:   Fc1cc2c(OC3=C(C(N(C3=O)c3ncccc3)c3ccc(cc3)C(C)C)C2=O)cc1
InChI:   InChI=1/C25H19FN2O3/c1-14(2)15-6-8-16(9-7-15)22-21-23(29)18-13-17(26)10-11-19(18)31-24(21)25(30)28(22)20-5-3-4-12-27-20/h3-14,22H,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.436 g/mol  logS: -7.44982  SlogP: 5.0569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11367  Sterimol/B1: 2.28246  Sterimol/B2: 2.42585  Sterimol/B3: 5.22711
  Sterimol/B4: 11.3295  Sterimol/L: 15.7786 
 
 Surface and Volume Properties
  Accessible surface: 658.873  Positive charged surface: 387.874  Negative charged surface: 270.999  Volume: 383.75
  Hydrophobic surface: 538.315  Hydrophilic surface: 120.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.