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ASINEX-ZINC04884016

 MMsINC code: MMs00393556
Type: Neutral
Formula: C21H19FN2O4
SMILES:   Fc1ccc(cc1)C1NC(C2C1C(=O)N(C)C2=O)(C(OC)=O)c1ccccc1
InChI:   InChI=1/C21H19FN2O4/c1-24-18(25)15-16(19(24)26)21(20(27)28-2,13-6-4-3-5-7-13)23-17(15)12-8-10-14(22)11-9-12/h3-11,15-17,23H,1-2H3/t15-,16-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -3.86096  SlogP: 2.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222645  Sterimol/B1: 2.26773  Sterimol/B2: 2.48479  Sterimol/B3: 5.86159
  Sterimol/B4: 10.261  Sterimol/L: 14.4791 
 
 Surface and Volume Properties
  Accessible surface: 576.62  Positive charged surface: 357.409  Negative charged surface: 219.211  Volume: 340
  Hydrophobic surface: 483.348  Hydrophilic surface: 93.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.