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ASINEX-ZINC04895192

 MMsINC code: MMs00397593
Type: Neutral
Formula: C24H26FN3OS
SMILES:   S(CC(=O)NC1CCCCCC1)c1nc(nc2c1cc(cc2)C)-c1ccc(F)cc1
InChI:   InChI=1/C24H26FN3OS/c1-16-8-13-21-20(14-16)24(28-23(27-21)17-9-11-18(25)12-10-17)30-15-22(29)26-19-6-4-2-3-5-7-19/h8-14,19H,2-7,15H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -9.08057  SlogP: 5.67542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251918  Sterimol/B1: 1.969  Sterimol/B2: 3.33803  Sterimol/B3: 3.55294
  Sterimol/B4: 13.3388  Sterimol/L: 18.0689 
 
 Surface and Volume Properties
  Accessible surface: 715.344  Positive charged surface: 428.168  Negative charged surface: 276.556  Volume: 405.375
  Hydrophobic surface: 618.73  Hydrophilic surface: 96.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.