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ASINEX-ZINC04487143

 MMsINC code: MMs00340720
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCCc3ccccc3)=C2O)cc1OC
InChI:   InChI=1/C23H24N2O5/c1-4-12-25-17-14-19(30-3)18(29-2)13-16(17)21(26)20(23(25)28)22(27)24-11-10-15-8-6-5-7-9-15/h4-9,13-14,26H,1,10-12H2,2-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.3918  SlogP: 2.86437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306251  Sterimol/B1: 2.37292  Sterimol/B2: 3.33137  Sterimol/B3: 3.66924
  Sterimol/B4: 11.1968  Sterimol/L: 20.5489 
 
 Surface and Volume Properties
  Accessible surface: 710.998  Positive charged surface: 474.554  Negative charged surface: 236.444  Volume: 391.125
  Hydrophobic surface: 539.157  Hydrophilic surface: 171.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.