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KEYORGANICS-ZINC01388371

 MMsINC code: MMs02097890
Type: Neutral
Formula: C20H25FN2OS
SMILES:   S(CC(O)CN1CCN(CC1)c1ccccc1F)c1cc(ccc1)C
InChI:   InChI=1/C20H25FN2OS/c1-16-5-4-6-18(13-16)25-15-17(24)14-22-9-11-23(12-10-22)20-8-3-2-7-19(20)21/h2-8,13,17,24H,9-12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.497 g/mol  logS: -4.74112  SlogP: 3.40932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309168  Sterimol/B1: 2.44268  Sterimol/B2: 3.14871  Sterimol/B3: 3.99937
  Sterimol/B4: 5.57862  Sterimol/L: 21.5332 
 
 Surface and Volume Properties
  Accessible surface: 649.202  Positive charged surface: 413.472  Negative charged surface: 235.731  Volume: 355.25
  Hydrophobic surface: 566.479  Hydrophilic surface: 82.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02097891
KEYORGANICS-ZINC01388371