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CHEMSTAR-ZINC04502777

 MMsINC code: MMs01112661
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C(\C)/c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C24H23N3O4/c1-16(26-27-24(29)19-11-14-21(30-2)22(15-19)31-3)17-9-12-20(13-10-17)25-23(28)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,25,28)(H,27,29)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.91506  SlogP: 4.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654153  Sterimol/B1: 2.11913  Sterimol/B2: 2.68793  Sterimol/B3: 2.88515
  Sterimol/B4: 8.71577  Sterimol/L: 24.4906 
 
 Surface and Volume Properties
  Accessible surface: 730.024  Positive charged surface: 457.843  Negative charged surface: 272.182  Volume: 400.625
  Hydrophobic surface: 618.54  Hydrophilic surface: 111.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.