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ASINEX-ZINC01340913

 MMsINC code: MMs00239828
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(c1ccc(Nc2ncc(cc2)C(=O)NCCc2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-26(27-18-17-20-7-3-1-4-8-20)21-11-16-25(28-19-21)29-22-12-14-24(15-13-22)31-23-9-5-2-6-10-23/h1-16,19H,17-18H2,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.81653  SlogP: 5.58997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259374  Sterimol/B1: 3.09729  Sterimol/B2: 3.43118  Sterimol/B3: 4.4138
  Sterimol/B4: 6.08285  Sterimol/L: 24.7181 
 
 Surface and Volume Properties
  Accessible surface: 738.2  Positive charged surface: 441.143  Negative charged surface: 297.056  Volume: 404.625
  Hydrophobic surface: 647.502  Hydrophilic surface: 90.698
 
 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.