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AURORAFEINCHEMIE-ZINC04043876

 MMsINC code: MMs00464257
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1
InChI:   InChI=1/C22H19N3O3/c26-19-17-16-11-6-12-24(16)22(14-9-4-5-10-15(14)23-21(22)28)18(17)20(27)25(19)13-7-2-1-3-8-13/h1-5,7-10,16-18H,6,11-12H2,(H,23,28)/t16-,17+,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.24803  SlogP: 2.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207647  Sterimol/B1: 3.85645  Sterimol/B2: 3.94994  Sterimol/B3: 4.72225
  Sterimol/B4: 7.23763  Sterimol/L: 13.7049 
 
 Surface and Volume Properties
  Accessible surface: 536.15  Positive charged surface: 320.53  Negative charged surface: 215.62  Volume: 335.25
  Hydrophobic surface: 424.965  Hydrophilic surface: 111.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.