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OTAVA-ZINC01892360

 MMsINC code: MMs02565051
Type: Neutral
Formula: C23H18FNO
SMILES:   Fc1ccc(\N=C/2\C=C(Oc3c\2cc(cc3)CC)c2ccccc2)cc1
InChI:   InChI=1/C23H18FNO/c1-2-16-8-13-22-20(14-16)21(25-19-11-9-18(24)10-12-19)15-23(26-22)17-6-4-3-5-7-17/h3-15H,2H2,1H3/b25-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.401 g/mol  logS: -7.75124  SlogP: 5.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396266  Sterimol/B1: 2.10875  Sterimol/B2: 4.03918  Sterimol/B3: 6.72832
  Sterimol/B4: 6.81606  Sterimol/L: 15.6059 
 
 Surface and Volume Properties
  Accessible surface: 618.279  Positive charged surface: 339.078  Negative charged surface: 279.201  Volume: 337.125
  Hydrophobic surface: 583.578  Hydrophilic surface: 34.701
 
 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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Ions/Tautomers related molecules


MMs02565052
OTAVA-ZINC01892360