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CHEMDIV-ZINC06752224

 MMsINC code: MMs01015385
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-18-8-3-4-11-26(18)21(28)14-27-20-13-24-10-9-19(20)25-22(27)29-15-16-6-5-7-17(23)12-16/h5-7,9-10,12-13,18H,2-4,8,11,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.47618  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196276  Sterimol/B1: 2.46637  Sterimol/B2: 4.16305  Sterimol/B3: 7.67736
  Sterimol/B4: 10.0566  Sterimol/L: 14.6963 
 
 Surface and Volume Properties
  Accessible surface: 691.808  Positive charged surface: 469.151  Negative charged surface: 222.656  Volume: 390.875
  Hydrophobic surface: 595.368  Hydrophilic surface: 96.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.