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ASINEX-ZINC00623906

 MMsINC code: MMs00142088
Type: Neutral
Formula: C24H30N2O5
SMILES:   O1CCOc2c1cc(NCc1cc(OC)c(OCC(=O)NC3CCCCC3)cc1)cc2
InChI:   InChI=1/C24H30N2O5/c1-28-22-13-17(15-25-19-8-10-21-23(14-19)30-12-11-29-21)7-9-20(22)31-16-24(27)26-18-5-3-2-4-6-18/h7-10,13-14,18,25H,2-6,11-12,15-16H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.94331  SlogP: 4.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288021  Sterimol/B1: 2.25641  Sterimol/B2: 2.26712  Sterimol/B3: 5.22196
  Sterimol/B4: 8.47278  Sterimol/L: 24.8471 
 
 Surface and Volume Properties
  Accessible surface: 775.961  Positive charged surface: 591.682  Negative charged surface: 184.279  Volume: 415.375
  Hydrophobic surface: 675.733  Hydrophilic surface: 100.228
 
 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.