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ASINEX-ZINC04048071

 MMsINC code: MMs00298509
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CCC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccccc1)cccc2
InChI:   InChI=1/C28H28N2O2/c1-2-16-32-22-14-12-20(13-15-22)28-27-25(29-23-10-6-7-11-24(23)30-28)17-21(18-26(27)31)19-8-4-3-5-9-19/h3-15,21,28-30H,2,16-18H2,1H3/t21-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.00282  SlogP: 6.5504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187936  Sterimol/B1: 2.36365  Sterimol/B2: 4.14104  Sterimol/B3: 6.54461
  Sterimol/B4: 8.91267  Sterimol/L: 17.7943 
 
 Surface and Volume Properties
  Accessible surface: 716.149  Positive charged surface: 476.411  Negative charged surface: 239.738  Volume: 425.125
  Hydrophobic surface: 616.839  Hydrophilic surface: 99.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.