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IFLAB-ZINC04304444

 MMsINC code: MMs02037621
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1C=C(OCC(=O)NCc2occc2)C(=O)C=C1C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H25N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-7,12-13,16H,8-11,14-15,17H2,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -4.77828  SlogP: 0.9085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457631  Sterimol/B1: 3.19901  Sterimol/B2: 3.67579  Sterimol/B3: 5.44325
  Sterimol/B4: 7.64858  Sterimol/L: 22.6928 
 
 Surface and Volume Properties
  Accessible surface: 759.652  Positive charged surface: 475.514  Negative charged surface: 284.139  Volume: 408.125
  Hydrophobic surface: 605.433  Hydrophilic surface: 154.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02037620
IFLAB-ZINC04304444