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IBS-ZINC05423237

 MMsINC code: MMs01945959
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1[nH]c2cc(OC)c(OC)cc2c1
InChI:   InChI=1/C23H25N3O5/c1-28-20-11-16-10-18(24-17(16)12-21(20)29-2)23(27)26-7-5-25(6-8-26)13-15-3-4-19-22(9-15)31-14-30-19/h3-4,9-12,24H,5-8,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -3.71394  SlogP: 1.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106886  Sterimol/B1: 2.27545  Sterimol/B2: 5.5769  Sterimol/B3: 6.17601
  Sterimol/B4: 6.77635  Sterimol/L: 18.8853 
 
 Surface and Volume Properties
  Accessible surface: 717.661  Positive charged surface: 546.63  Negative charged surface: 165.857  Volume: 402.75
  Hydrophobic surface: 575.361  Hydrophilic surface: 142.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01945958
IBS-ZINC05423237