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PUBCHEM-ZINC06796166

 MMsINC code: MMs03863460
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1cccc1C(=O)N1CCCN(CC1)c1nc(nc(C)c1Cc1cc(F)ccc1)C
InChI:   InChI=1/C23H25FN4OS/c1-16-20(15-18-6-3-7-19(24)14-18)22(26-17(2)25-16)27-9-5-10-28(12-11-27)23(29)21-8-4-13-30-21/h3-4,6-8,13-14H,5,9-12,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -4.92176  SlogP: 4.23731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196024  Sterimol/B1: 3.33505  Sterimol/B2: 3.90758  Sterimol/B3: 6.11926
  Sterimol/B4: 7.82836  Sterimol/L: 16.6694 
 
 Surface and Volume Properties
  Accessible surface: 646.848  Positive charged surface: 391.543  Negative charged surface: 255.304  Volume: 398.5
  Hydrophobic surface: 588.642  Hydrophilic surface: 58.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.