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PUBCHEM-ZINC06292816

 MMsINC code: MMs03660278
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(\C=C\c1ccccc1)/C)c1ccccc1
InChI:   InChI=1/C24H21N3O2/c1-18(12-13-19-8-4-2-5-9-19)26-27-24(29)21-14-16-22(17-15-21)25-23(28)20-10-6-3-7-11-20/h2-17H,1H3,(H,25,28)(H,27,29)/b13-12+,26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.32012  SlogP: 4.758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896946  Sterimol/B1: 2.73099  Sterimol/B2: 2.85466  Sterimol/B3: 2.85908
  Sterimol/B4: 9.6375  Sterimol/L: 20.5143 
 
 Surface and Volume Properties
  Accessible surface: 711.183  Positive charged surface: 360.594  Negative charged surface: 350.589  Volume: 379.875
  Hydrophobic surface: 605.98  Hydrophilic surface: 105.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.