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ASINEX-ZINC01820454

 MMsINC code: MMs00258614
Type: Neutral
Formula: C21H20FN5O2
SMILES:   Fc1ccccc1C(=O)N\C(=C/c1cccnc1)\C(=O)NCCCn1ccnc1
InChI:   InChI=1/C21H20FN5O2/c22-18-7-2-1-6-17(18)20(28)26-19(13-16-5-3-8-23-14-16)21(29)25-9-4-11-27-12-10-24-15-27/h1-3,5-8,10,12-15H,4,9,11H2,(H,25,29)(H,26,28)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.422 g/mol  logS: -3.57403  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674956  Sterimol/B1: 2.92954  Sterimol/B2: 4.55787  Sterimol/B3: 5.12052
  Sterimol/B4: 7.60324  Sterimol/L: 17.5776 
 
 Surface and Volume Properties
  Accessible surface: 673.51  Positive charged surface: 452.622  Negative charged surface: 220.888  Volume: 366.375
  Hydrophobic surface: 561.781  Hydrophilic surface: 111.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.