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CHEMDIV-ZINC04908449

 MMsINC code: MMs00963752
Type: Neutral
Formula: C20H24FN3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCCN(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H24FN3OS/c1-23(2)10-9-22-20(25)16-5-8-19-18(13-16)24(11-12-26-19)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -4.58943  SlogP: 3.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308338  Sterimol/B1: 2.54524  Sterimol/B2: 2.95539  Sterimol/B3: 4.29635
  Sterimol/B4: 7.75621  Sterimol/L: 19.7892 
 
 Surface and Volume Properties
  Accessible surface: 649.728  Positive charged surface: 440.317  Negative charged surface: 209.411  Volume: 357.875
  Hydrophobic surface: 554.171  Hydrophilic surface: 95.557
 
 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


MMs00963753
CHEMDIV-ZINC04908449