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ASINEX-ZINC02059142

 MMsINC code: MMs00261785
Type: Neutral
Formula: C24H26N2O5
SMILES:   OC=1c2c(N(CC(C)C)C(=O)C=1C(=O)Nc1ccc(cc1)C(OCCC)=O)cccc2
InChI:   InChI=1/C24H26N2O5/c1-4-13-31-24(30)16-9-11-17(12-10-16)25-22(28)20-21(27)18-7-5-6-8-19(18)26(23(20)29)14-15(2)3/h5-12,15,27H,4,13-14H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.43076  SlogP: 4.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181886  Sterimol/B1: 2.97541  Sterimol/B2: 3.71978  Sterimol/B3: 4.19274
  Sterimol/B4: 7.09422  Sterimol/L: 21.2791 
 
 Surface and Volume Properties
  Accessible surface: 717.594  Positive charged surface: 452.358  Negative charged surface: 265.237  Volume: 403.125
  Hydrophobic surface: 529.608  Hydrophilic surface: 187.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.