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COMGENEX-ZINC04902849

 MMsINC code: MMs01166621
Type: Neutral
Formula: C18H23FN2OS
SMILES:   s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CNC(C)C
InChI:   InChI=1/C18H23FN2OS/c1-13(2)20-10-18(22)21(12-17-14(3)8-9-23-17)11-15-4-6-16(19)7-5-15/h4-9,13,20H,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.459 g/mol  logS: -3.8764  SlogP: 4.25522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123557  Sterimol/B1: 2.7718  Sterimol/B2: 4.31852  Sterimol/B3: 5.27984
  Sterimol/B4: 7.48653  Sterimol/L: 14.0962 
 
 Surface and Volume Properties
  Accessible surface: 585.229  Positive charged surface: 329.897  Negative charged surface: 255.332  Volume: 328.875
  Hydrophobic surface: 496.695  Hydrophilic surface: 88.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01166622
COMGENEX-ZINC04902849