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ASINEX-ZINC04884058

 MMsINC code: MMs00393580
Type: Neutral
Formula: C22H22N2O4
SMILES:   O=C1N(C)C(=O)C2C1C(NC2c1ccccc1C)(C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H22N2O4/c1-13-9-7-8-12-15(13)18-16-17(20(26)24(2)19(16)25)22(23-18,21(27)28-3)14-10-5-4-6-11-14/h4-12,16-18,23H,1-3H3/t16-,17+,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.0399  SlogP: 2.34582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358982  Sterimol/B1: 3.87128  Sterimol/B2: 5.15833  Sterimol/B3: 5.95545
  Sterimol/B4: 6.39234  Sterimol/L: 13.1913 
 
 Surface and Volume Properties
  Accessible surface: 600.814  Positive charged surface: 399.286  Negative charged surface: 201.528  Volume: 356.125
  Hydrophobic surface: 529.955  Hydrophilic surface: 70.859
 
 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.