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AURORAFEINCHEMIE-ZINC04045703

 MMsINC code: MMs00464495
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C1N(c2ccc(cc2)C(OCC)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2
InChI:   InChI=1/C22H19N3O4/c1-2-29-21(27)13-7-9-14(10-8-13)25-20(26)19-11-16-15-5-3-4-6-17(15)23-18(16)12-24(19)22(25)28/h3-10,19,23H,2,11-12H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.85589  SlogP: 3.50447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369269  Sterimol/B1: 2.46553  Sterimol/B2: 2.88032  Sterimol/B3: 4.9835
  Sterimol/B4: 5.57106  Sterimol/L: 21.5111 
 
 Surface and Volume Properties
  Accessible surface: 647.523  Positive charged surface: 400.254  Negative charged surface: 241.809  Volume: 354.5
  Hydrophobic surface: 488.273  Hydrophilic surface: 159.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.