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AURORAFEINCHEMIE-ZINC03882127

 MMsINC code: MMs00457668
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C
InChI:   InChI=1/C22H19N3O4/c1-22(2)18-14(12-7-3-5-9-15(12)23-18)11-17-19(26)24(21(29)25(17)22)16-10-6-4-8-13(16)20(27)28/h3-10,17,23H,11H2,1-2H3,(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.77077  SlogP: 3.80617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109002  Sterimol/B1: 2.15178  Sterimol/B2: 3.53225  Sterimol/B3: 4.46449
  Sterimol/B4: 7.81099  Sterimol/L: 17.3493 
 
 Surface and Volume Properties
  Accessible surface: 600  Positive charged surface: 340.46  Negative charged surface: 253.833  Volume: 354.625
  Hydrophobic surface: 430.306  Hydrophilic surface: 169.694
 
 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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Ions/Tautomers related molecules


MMs00457669
AURORAFEINCHEMIE-ZINC03882127