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ASINEX-ZINC04230979

MMsINC code: MMs00320494

Type: Neutral
Formula: C26H30N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)C1CCCCC1)cc(cc2)CC
InChI:   InChI=1/C26H30N2O2/c1-3-19-12-13-24-21(15-19)16-22(25(29)27-24)17-28(23-10-5-4-6-11-23)26(30)20-9-7-8-18(2)14-20/h7-9,12-16,23H,3-6,10-11,17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=278.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.99346  SlogP: 5.36799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07615  Sterimol/B1: 2.86872  Sterimol/B2: 4.63799  Sterimol/B3: 5.54434
  Sterimol/B4: 7.34332  Sterimol/L: 16.8371 
 
 Surface and Volume Properties
  Accessible surface: 679.08  Positive charged surface: 446.742  Negative charged surface: 232.338  Volume: 407.875
  Hydrophobic surface: 575.77  Hydrophilic surface: 103.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.