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PUBCHEM-ZINC05481001

 MMsINC code: MMs03281663
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C(N\N=C(\C=C\c1ccccc1)/c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H21N3O2/c1-18(28)25-22-15-13-21(14-16-22)24(29)27-26-23(20-10-6-3-7-11-20)17-12-19-8-4-2-5-9-19/h2-17H,1H3,(H,25,28)(H,27,29)/b17-12+,26-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.32012  SlogP: 4.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154785  Sterimol/B1: 2.54123  Sterimol/B2: 3.94059  Sterimol/B3: 5.05584
  Sterimol/B4: 6.75954  Sterimol/L: 21.381 
 
 Surface and Volume Properties
  Accessible surface: 691.803  Positive charged surface: 370.564  Negative charged surface: 321.239  Volume: 378.625
  Hydrophobic surface: 585.168  Hydrophilic surface: 106.635
 
 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.