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ASINEX-ZINC04892297

 MMsINC code: MMs00396295
Type: Neutral
Formula: C23H20FN3O2
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1cccnc1
InChI:   InChI=1/C23H20FN3O2/c1-16-4-8-19(9-5-16)22(28)27-21(13-17-6-10-20(24)11-7-17)23(29)26-15-18-3-2-12-25-14-18/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.43 g/mol  logS: -5.32151  SlogP: 3.88282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448454  Sterimol/B1: 2.60966  Sterimol/B2: 3.25388  Sterimol/B3: 3.90423
  Sterimol/B4: 9.00723  Sterimol/L: 19.2624 
 
 Surface and Volume Properties
  Accessible surface: 668.639  Positive charged surface: 392.983  Negative charged surface: 275.656  Volume: 372.125
  Hydrophobic surface: 581.723  Hydrophilic surface: 86.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.