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ASINEX-ZINC04713052

 MMsINC code: MMs00362501
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1NC(c2c1cccc2)(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H21N3O3/c1-15(28)25-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)26-16(2)29)22-6-4-3-5-21(22)23(30)27-24/h3-14H,1-2H3,(H,25,28)(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.60811  SlogP: 3.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152103  Sterimol/B1: 2.69723  Sterimol/B2: 3.88229  Sterimol/B3: 5.45472
  Sterimol/B4: 10.9378  Sterimol/L: 17.3076 
 
 Surface and Volume Properties
  Accessible surface: 656.806  Positive charged surface: 373.01  Negative charged surface: 283.796  Volume: 378.75
  Hydrophobic surface: 494.708  Hydrophilic surface: 162.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.