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ASINEX-ZINC04190300

 MMsINC code: MMs00316667
Type: Ionized
Formula: C22H26FN4O3+
SMILES:   Fc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(CC2)C(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H25FN4O3/c1-16-3-2-4-17(15-16)22(30)27-13-11-26(12-14-27)10-9-24-20(28)21(29)25-19-7-5-18(23)6-8-19/h2-8,15H,9-14H2,1H3,(H,24,28)(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -4.38526  SlogP: 0.22972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048349  Sterimol/B1: 2.27974  Sterimol/B2: 3.8502  Sterimol/B3: 5.78592
  Sterimol/B4: 6.41177  Sterimol/L: 22.6738 
 
 Surface and Volume Properties
  Accessible surface: 721.453  Positive charged surface: 466.899  Negative charged surface: 254.554  Volume: 396.375
  Hydrophobic surface: 572.769  Hydrophilic surface: 148.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00316666
ASINEX-ZINC04190300