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CHEMDIV-ZINC01322780

 MMsINC code: MMs00865433
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1ccccc1OCc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C25H23FN2O2/c1-29-22-11-10-16(14-17(22)15-30-23-9-5-3-7-20(23)26)24-25-19(12-13-27-24)18-6-2-4-8-21(18)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -5.68361  SlogP: 5.49157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161718  Sterimol/B1: 2.12558  Sterimol/B2: 3.44897  Sterimol/B3: 6.91601
  Sterimol/B4: 10.1764  Sterimol/L: 17.4871 
 
 Surface and Volume Properties
  Accessible surface: 691.014  Positive charged surface: 445.35  Negative charged surface: 239.658  Volume: 387.375
  Hydrophobic surface: 652.45  Hydrophilic surface: 38.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00865434
CHEMDIV-ZINC01322780