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CHEMDIV-ZINC01322781

 MMsINC code: MMs00865435
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.427 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: 0.16953  Sterimol/B1: 2.1417  Sterimol/B2: 3.34732  Sterimol/B3: 6.93958
  Sterimol/B4: 10.1585  Sterimol/L: 17.4469 
 
 Surface and Volume Properties
  Accessible surface: 687.477  Positive charged surface: 454.143  Negative charged surface: 228.476  Volume: 386.375
  Hydrophobic surface: 643.072  Hydrophilic surface: 44.405
 
 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


MMs00865436
CHEMDIV-ZINC01322781