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CHEMBRIDGE-ZINC04980730

 MMsINC code: MMs00818081
Type: Neutral
Formula: C22H23FN2O
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C22H23FN2O/c1-26-22-11-10-17(18-6-2-3-7-19(18)22)16-24-12-14-25(15-13-24)21-9-5-4-8-20(21)23/h2-11H,12-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.437 g/mol  logS: -5.35016  SlogP: 4.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132691  Sterimol/B1: 2.1207  Sterimol/B2: 3.11893  Sterimol/B3: 5.62833
  Sterimol/B4: 8.08085  Sterimol/L: 16.9454 
 
 Surface and Volume Properties
  Accessible surface: 616.803  Positive charged surface: 414.202  Negative charged surface: 192.54  Volume: 345.75
  Hydrophobic surface: 595.501  Hydrophilic surface: 21.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00818082
CHEMBRIDGE-ZINC04980730