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CHEMBRIDGE-ZINC01184621

 MMsINC code: MMs00683245
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25FN2O2/c24-22-7-3-4-8-23(22)26-13-11-25(12-14-26)16-20(27)17-28-21-10-9-18-5-1-2-6-19(18)15-21/h1-10,15,20,27H,11-14,16-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -5.17406  SlogP: 3.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026133  Sterimol/B1: 3.14335  Sterimol/B2: 4.0579  Sterimol/B3: 4.19311
  Sterimol/B4: 4.21674  Sterimol/L: 22.6371 
 
 Surface and Volume Properties
  Accessible surface: 670.959  Positive charged surface: 425.262  Negative charged surface: 235.434  Volume: 373.75
  Hydrophobic surface: 611.517  Hydrophilic surface: 59.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00683246
CHEMBRIDGE-ZINC01184621