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AURORAFEINCHEMIE-ZINC03294617

 MMsINC code: MMs00455881
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C22H19N3O4/c1-29-22(28)19(10-13-12-23-17-8-4-2-6-14(13)17)25-21(27)16-11-20(26)24-18-9-5-3-7-15(16)18/h2-9,11-12,19,23H,10H2,1H3,(H,24,26)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.92479  SlogP: 2.40387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223216  Sterimol/B1: 1.969  Sterimol/B2: 4.7382  Sterimol/B3: 5.65007
  Sterimol/B4: 11.2576  Sterimol/L: 14.6605 
 
 Surface and Volume Properties
  Accessible surface: 643.199  Positive charged surface: 384.502  Negative charged surface: 255.29  Volume: 360.75
  Hydrophobic surface: 477.655  Hydrophilic surface: 165.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.