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ASINEX-ZINC01340903

 MMsINC code: MMs00239823
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(c1ccc(Nc2ncc(cc2)C(=O)NC2CCCCC2)cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c28-24(27-19-7-3-1-4-8-19)18-11-16-23(25-17-18)26-20-12-14-22(15-13-20)29-21-9-5-2-6-10-21/h2,5-6,9-17,19H,1,3-4,7-8H2,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.4583  SlogP: 5.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411583  Sterimol/B1: 2.74978  Sterimol/B2: 2.85685  Sterimol/B3: 5.04385
  Sterimol/B4: 7.8385  Sterimol/L: 20.7422 
 
 Surface and Volume Properties
  Accessible surface: 704.852  Positive charged surface: 464.737  Negative charged surface: 240.115  Volume: 387.125
  Hydrophobic surface: 638.86  Hydrophilic surface: 65.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.