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CHEMDIV-ZINC04970345

 MMsINC code: MMs00975730
Type: Neutral
Formula: C26H22FN3O
SMILES:   Fc1cc2c3n(nc(c3cnc2cc1)-c1ccc(OCC)cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H22FN3O/c1-4-31-21-10-6-18(7-11-21)25-23-15-28-24-12-8-19(27)14-22(24)26(23)30(29-25)20-9-5-16(2)17(3)13-20/h5-15H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.48 g/mol  logS: -7.9896  SlogP: 6.39534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318687  Sterimol/B1: 3.38956  Sterimol/B2: 3.87418  Sterimol/B3: 4.95134
  Sterimol/B4: 8.14344  Sterimol/L: 19.5166 
 
 Surface and Volume Properties
  Accessible surface: 692.077  Positive charged surface: 405.278  Negative charged surface: 277.309  Volume: 397.25
  Hydrophobic surface: 625.186  Hydrophilic surface: 66.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.