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IBS-ZINC05460361

 MMsINC code: MMs01950567
Type: Neutral
Formula: C23H20FN3O
SMILES:   Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1OC
InChI:   InChI=1/C23H20FN3O/c1-28-22-9-5-2-6-17(22)21-14-19(15-10-12-16(24)13-11-15)26-23-25-18-7-3-4-8-20(18)27(21)23/h2-13,19,21H,14H2,1H3,(H,25,26)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.431 g/mol  logS: -6.32856  SlogP: 5.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362435  Sterimol/B1: 2.39333  Sterimol/B2: 2.40725  Sterimol/B3: 6.37607
  Sterimol/B4: 9.98429  Sterimol/L: 13.2902 
 
 Surface and Volume Properties
  Accessible surface: 598.281  Positive charged surface: 365.062  Negative charged surface: 233.218  Volume: 353
  Hydrophobic surface: 537.6  Hydrophilic surface: 60.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.