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ASINEX-ZINC00172178

MMsINC code: MMs00084050

Type: Neutral
Formula: C19H25NO4
SMILES:   O(CC)c1cc(ccc1OC)CNCc1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H25NO4/c1-5-24-19-10-14(6-7-18(19)23-4)12-20-13-15-8-16(21-2)11-17(9-15)22-3/h6-11,20H,5,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.42201  SlogP: 3.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093956  Sterimol/B1: 2.45054  Sterimol/B2: 3.33933  Sterimol/B3: 4.78351
  Sterimol/B4: 8.32278  Sterimol/L: 16.664 
 
 Surface and Volume Properties
  Accessible surface: 657.115  Positive charged surface: 520.981  Negative charged surface: 136.134  Volume: 338.75
  Hydrophobic surface: 575.197  Hydrophilic surface: 81.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00084051
ASINEX-ZINC00172178