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ASINEX-ZINC04453819

 MMsINC code: MMs00337918
Type: Tautomer
Formula: C23H22N2O4
SMILES:   O(C)c1ccccc1C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(17-8-4-6-10-19(17)29-2)25(23(28)22(20)27)12-11-15-13-24-18-9-5-3-7-16(15)18/h3-10,13,21,24,26H,11-12H2,1-2H3/b20-14-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.27171  SlogP: 3.79907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149007  Sterimol/B1: 2.61252  Sterimol/B2: 5.40459  Sterimol/B3: 5.47074
  Sterimol/B4: 6.09495  Sterimol/L: 16.38 
 
 Surface and Volume Properties
  Accessible surface: 607.13  Positive charged surface: 362.05  Negative charged surface: 241.279  Volume: 372
  Hydrophobic surface: 446.696  Hydrophilic surface: 160.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00337915
ASINEX-ZINC04453819