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CHEMBRIDGE-ZINC04846072

 MMsINC code: MMs00802824
Type: Tautomer
Formula: C23H19FN2
SMILES:   Fc1ccc(cc1)\C=C\c1nc2c(n1Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C23H19FN2/c1-17-6-8-19(9-7-17)16-26-22-5-3-2-4-21(22)25-23(26)15-12-18-10-13-20(24)14-11-18/h2-15H,16H2,1H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.417 g/mol  logS: -6.31449  SlogP: 5.96892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891233  Sterimol/B1: 2.20204  Sterimol/B2: 2.33221  Sterimol/B3: 5.2385
  Sterimol/B4: 11.0378  Sterimol/L: 15.6662 
 
 Surface and Volume Properties
  Accessible surface: 616.563  Positive charged surface: 322.866  Negative charged surface: 293.697  Volume: 345
  Hydrophobic surface: 586.321  Hydrophilic surface: 30.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs00802823
CHEMBRIDGE-ZINC04846072