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CHEMDIV-ZINC06743645

 MMsINC code: MMs01008363
Type: Neutral
Formula: C21H17FN4O
SMILES:   Fc1ccc(cc1)C1=NC(=Nc2cc(OCC)ccc2N1)c1ccncc1
InChI:   InChI=1/C21H17FN4O/c1-2-27-17-7-8-18-19(13-17)25-21(15-9-11-23-12-10-15)26-20(24-18)14-3-5-16(22)6-4-14/h3-13H,2H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.392 g/mol  logS: -5.29241  SlogP: 4.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054813  Sterimol/B1: 2.58898  Sterimol/B2: 4.38151  Sterimol/B3: 7.23142
  Sterimol/B4: 7.25733  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 618.754  Positive charged surface: 392.033  Negative charged surface: 226.721  Volume: 338.25
  Hydrophobic surface: 536.214  Hydrophilic surface: 82.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.