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IFLAB-ZINC04188915

 MMsINC code: MMs02026569
Type: Ionized
Formula: C24H35N2O3+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccccc1C(C)C
InChI:   InChI=1/C24H34N2O3/c1-20(2)23-10-6-7-11-24(23)29-17-16-28-19-22(27)18-25-12-14-26(15-13-25)21-8-4-3-5-9-21/h3-11,20,22,27H,12-19H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.555 g/mol  logS: -4.31036  SlogP: 1.9714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712112  Sterimol/B1: 2.32815  Sterimol/B2: 3.22887  Sterimol/B3: 6.76842
  Sterimol/B4: 7.30879  Sterimol/L: 21.6754 
 
 Surface and Volume Properties
  Accessible surface: 758.258  Positive charged surface: 565.548  Negative charged surface: 192.71  Volume: 423.25
  Hydrophobic surface: 672.085  Hydrophilic surface: 86.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02026568
IFLAB-ZINC04188915