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ASINEX-ZINC04993980

 MMsINC code: MMs00426473
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C1CC1
InChI:   InChI=1/C26H28N2O3/c1-26(2)14-20-23(22(29)15-26)24(16-10-12-18(31-3)13-11-16)28(25(30)17-8-9-17)21-7-5-4-6-19(21)27-20/h4-7,10-13,17,24,27H,8-9,14-15H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.61062  SlogP: 5.3437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.334979  Sterimol/B1: 5.22782  Sterimol/B2: 5.37935  Sterimol/B3: 6.04967
  Sterimol/B4: 8.36392  Sterimol/L: 13.5608 
 
 Surface and Volume Properties
  Accessible surface: 661.996  Positive charged surface: 453.111  Negative charged surface: 208.885  Volume: 408
  Hydrophobic surface: 524.872  Hydrophilic surface: 137.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.