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ANALYTICONDISCOVERY-ZINC08296530

 MMsINC code: MMs00039441
Type: Neutral
Formula: C26H22FN3O4
SMILES:   Fc1cc(ccc1)C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C26H22FN3O4/c1-34-19-8-5-15(6-9-19)16-7-10-21-20(14-16)26(33)30-12-11-22(23(30)25(32)28-21)29-24(31)17-3-2-4-18(27)13-17/h2-10,13-14,22-23H,11-12H2,1H3,(H,28,32)(H,29,31)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.477 g/mol  logS: -6.83877  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879414  Sterimol/B1: 2.21841  Sterimol/B2: 4.63573  Sterimol/B3: 6.83003
  Sterimol/B4: 7.11201  Sterimol/L: 21.8144 
 
 Surface and Volume Properties
  Accessible surface: 733.677  Positive charged surface: 418.16  Negative charged surface: 303.589  Volume: 415
  Hydrophobic surface: 599.084  Hydrophilic surface: 134.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.