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CHEMDIV-ZINC06793661

 MMsINC code: MMs01024502
Type: Ionized
Formula: C24H31N2O5+
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+]4CCOCC4)c3C)cc2)C(=O)CC12CCCC2
InChI:   InChI=1/C24H30N2O5/c1-16-20-18(5-6-19-21(20)17(27)15-24(31-19)7-2-3-8-24)30-22(16)23(28)25-9-4-10-26-11-13-29-14-12-26/h5-6H,2-4,7-15H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -4.99845  SlogP: 2.05422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387144  Sterimol/B1: 2.19071  Sterimol/B2: 2.64085  Sterimol/B3: 5.20402
  Sterimol/B4: 6.79206  Sterimol/L: 22.6499 
 
 Surface and Volume Properties
  Accessible surface: 726.837  Positive charged surface: 563.76  Negative charged surface: 156.585  Volume: 415.625
  Hydrophobic surface: 617.534  Hydrophilic surface: 109.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01024501
CHEMDIV-ZINC06793661