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ASINEX-ZINC04217956

 MMsINC code: MMs00318914
Type: Neutral
Formula: C22H23FN6O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C22H23FN6O2/c23-16-8-6-7-15(13-16)22(31)25-19-12-5-4-11-18(19)21-26-28-29(27-21)14-20(30)24-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,24,30)(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.464 g/mol  logS: -5.82381  SlogP: 3.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399059  Sterimol/B1: 2.52147  Sterimol/B2: 3.77135  Sterimol/B3: 4.14256
  Sterimol/B4: 10.9751  Sterimol/L: 19.6623 
 
 Surface and Volume Properties
  Accessible surface: 711.337  Positive charged surface: 434.997  Negative charged surface: 276.34  Volume: 388.625
  Hydrophobic surface: 593.76  Hydrophilic surface: 117.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.