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ASINEX-ZINC00928830

 MMsINC code: MMs00223720
Type: Neutral
Formula: C26H26FN5O4
SMILES:   Fc1cc(ccc1)C(=O)Nc1cc(OCC)c(NC(=O)CCn2nnc3c2cccc3)cc1OCC
InChI:   InChI=1/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-8-7-9-18(27)14-17)24(36-4-2)15-20(23)28-25(33)12-13-32-22-11-6-5-10-19(22)30-31-32/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,33)(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.523 g/mol  logS: -5.94917  SlogP: 4.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257355  Sterimol/B1: 2.18285  Sterimol/B2: 3.00036  Sterimol/B3: 4.6365
  Sterimol/B4: 12.2259  Sterimol/L: 23.1521 
 
 Surface and Volume Properties
  Accessible surface: 825.057  Positive charged surface: 501.899  Negative charged surface: 323.159  Volume: 452.25
  Hydrophobic surface: 647.308  Hydrophilic surface: 177.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.