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ASINEX-ZINC04884019

 MMsINC code: MMs00393558
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1ccc(cc1)C1NC(C2C1C(=O)N(C)C2=O)(C(OCC)=O)c1ccccc1
InChI:   InChI=1/C22H21FN2O4/c1-3-29-21(28)22(14-7-5-4-6-8-14)17-16(19(26)25(2)20(17)27)18(24-22)13-9-11-15(23)12-10-13/h4-12,16-18,24H,3H2,1-2H3/t16-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -4.18817  SlogP: 2.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287177  Sterimol/B1: 2.17851  Sterimol/B2: 4.00078  Sterimol/B3: 5.03096
  Sterimol/B4: 9.57718  Sterimol/L: 12.8817 
 
 Surface and Volume Properties
  Accessible surface: 620.631  Positive charged surface: 380.982  Negative charged surface: 239.649  Volume: 357.625
  Hydrophobic surface: 517.934  Hydrophilic surface: 102.697
 
 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.