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CHEMBLOCK-ZINC02192664

 MMsINC code: MMs00530398
Type: Neutral
Formula: C20H23FN2O2
SMILES:   Fc1cc(OC)ccc1CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C20H23FN2O2/c1-13-17(18-10-15(24-2)6-7-20(18)23-13)8-9-22-12-14-4-5-16(25-3)11-19(14)21/h4-7,10-11,22-23H,8-9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.414 g/mol  logS: -3.95378  SlogP: 4.23129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288605  Sterimol/B1: 2.21836  Sterimol/B2: 2.5715  Sterimol/B3: 3.84723
  Sterimol/B4: 10.1619  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 636.531  Positive charged surface: 445.891  Negative charged surface: 185.645  Volume: 339.625
  Hydrophobic surface: 568.584  Hydrophilic surface: 67.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00530399
CHEMBLOCK-ZINC02192664