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COMGENEX-ZINC04781902

 MMsINC code: MMs01160451
Type: Neutral
Formula: C23H27FN2O2
SMILES:   Fc1ccccc1Cn1cccc1CN(Cc1ccccc1)CC(O)COC
InChI:   InChI=1/C23H27FN2O2/c1-28-18-22(27)17-25(14-19-8-3-2-4-9-19)16-21-11-7-13-26(21)15-20-10-5-6-12-23(20)24/h2-13,22,27H,14-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.479 g/mol  logS: -3.51736  SlogP: 4.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175685  Sterimol/B1: 2.35155  Sterimol/B2: 4.73782  Sterimol/B3: 4.90137
  Sterimol/B4: 10.4809  Sterimol/L: 16.474 
 
 Surface and Volume Properties
  Accessible surface: 660.578  Positive charged surface: 432.491  Negative charged surface: 228.087  Volume: 385.625
  Hydrophobic surface: 588.749  Hydrophilic surface: 71.829
 
 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


MMs01160452
COMGENEX-ZINC04781902