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ASINEX-ZINC01341026

 MMsINC code: MMs00239888
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C26H23N3O2/c30-26(28-17-20-7-3-1-4-8-20)22-11-16-25(27-18-22)29-23-12-14-24(15-13-23)31-19-21-9-5-2-6-10-21/h1-16,18H,17,19H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.79063  SlogP: 5.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369218  Sterimol/B1: 2.55557  Sterimol/B2: 3.58892  Sterimol/B3: 3.82473
  Sterimol/B4: 11.2921  Sterimol/L: 19.0156 
 
 Surface and Volume Properties
  Accessible surface: 756.844  Positive charged surface: 447.571  Negative charged surface: 309.274  Volume: 407.625
  Hydrophobic surface: 670.259  Hydrophilic surface: 86.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.