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AURORAFEINCHEMIE-ZINC02151667

 MMsINC code: MMs00451688
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1cc(ccc1O)\C=N\N1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C22H20N4O4/c1-30-20-8-13(6-7-19(20)27)10-23-26-12-21(28)25-11-17-15(9-18(25)22(26)29)14-4-2-3-5-16(14)24-17/h2-8,10,18,24,27H,9,11-12H2,1H3/b23-10+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.9627  SlogP: 2.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302094  Sterimol/B1: 2.31054  Sterimol/B2: 3.32301  Sterimol/B3: 4.93985
  Sterimol/B4: 6.46537  Sterimol/L: 20.3098 
 
 Surface and Volume Properties
  Accessible surface: 666.966  Positive charged surface: 439.17  Negative charged surface: 222.135  Volume: 364
  Hydrophobic surface: 475.767  Hydrophilic surface: 191.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.