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IFLAB-ZINC04188946

 MMsINC code: MMs02026575
Type: Ionized
Formula: C23H33N2O5+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ccc(OC)cc1)c1cc(OC)ccc1
InChI:   InChI=1/C23H32N2O5/c1-27-21-8-6-19(7-9-21)25-12-10-24(11-13-25)17-20(26)18-29-14-15-30-23-5-3-4-22(16-23)28-2/h3-9,16,20,26H,10-15,17-18H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -3.22021  SlogP: 0.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392342  Sterimol/B1: 2.58256  Sterimol/B2: 4.4417  Sterimol/B3: 4.62649
  Sterimol/B4: 8.33611  Sterimol/L: 22.275 
 
 Surface and Volume Properties
  Accessible surface: 774.946  Positive charged surface: 619.268  Negative charged surface: 155.677  Volume: 422.125
  Hydrophobic surface: 699.483  Hydrophilic surface: 75.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02026574
IFLAB-ZINC04188946