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ASINEX-ZINC01342882

 MMsINC code: MMs00240621
Type: Neutral
Formula: C23H21FN4OS
SMILES:   s1c2nc3c(cc2c(N)c1C(=O)N1CCN(CC1)c1ccccc1F)cccc3C
InChI:   InChI=1/C23H21FN4OS/c1-14-5-4-6-15-13-16-19(25)21(30-22(16)26-20(14)15)23(29)28-11-9-27(10-12-28)18-8-3-2-7-17(18)24/h2-8,13H,9-12,25H2,1H3

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Potential Energy
Epot(MMFF94)=180.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -6.47833  SlogP: 4.44162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803614  Sterimol/B1: 2.33116  Sterimol/B2: 3.22963  Sterimol/B3: 5.8617
  Sterimol/B4: 7.69787  Sterimol/L: 18.9895 
 
 Surface and Volume Properties
  Accessible surface: 671.835  Positive charged surface: 394.366  Negative charged surface: 265.816  Volume: 383.875
  Hydrophobic surface: 566.984  Hydrophilic surface: 104.851
 
 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.