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COMGENEX-ZINC04574211

 MMsINC code: MMs01148704
Type: Neutral
Formula: C22H30FN3O2S
SMILES:   S1CCN(C(=O)CCC2CCCC2)C12CCN(CC2)C(=O)Nc1cc(F)ccc1
InChI:   InChI=1/C22H30FN3O2S/c23-18-6-3-7-19(16-18)24-21(28)25-12-10-22(11-13-25)26(14-15-29-22)20(27)9-8-17-4-1-2-5-17/h3,6-7,16-17H,1-2,4-5,8-15H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -6.11601  SlogP: 4.6955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958415  Sterimol/B1: 2.52284  Sterimol/B2: 3.19773  Sterimol/B3: 5.1735
  Sterimol/B4: 9.85248  Sterimol/L: 17.343 
 
 Surface and Volume Properties
  Accessible surface: 677.613  Positive charged surface: 474.116  Negative charged surface: 203.497  Volume: 394.875
  Hydrophobic surface: 606.983  Hydrophilic surface: 70.63
 
 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: no related molecules available.