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PUBCHEM-ZINC01917714

 MMsINC code: MMs02829931
Type: Neutral
Formula: C24H19N3O4
SMILES:   O(C(=O)/C(=C\c1ccccc1)/C#N)c1ccc(cc1OC)\C=C(/C(=O)NCC=C)\C#N
InChI:   InChI=1/C24H19N3O4/c1-3-11-27-23(28)19(15-25)13-18-9-10-21(22(14-18)30-2)31-24(29)20(16-26)12-17-7-5-4-6-8-17/h3-10,12-14H,1,11H2,2H3,(H,27,28)/b19-13-,20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -5.97724  SlogP: 3.41697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558551  Sterimol/B1: 2.12109  Sterimol/B2: 2.18789  Sterimol/B3: 5.86546
  Sterimol/B4: 8.53721  Sterimol/L: 21.5244 
 
 Surface and Volume Properties
  Accessible surface: 738.255  Positive charged surface: 425.748  Negative charged surface: 312.508  Volume: 395.875
  Hydrophobic surface: 488.419  Hydrophilic surface: 249.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.