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PUBCHEM-ZINC06511909

 MMsINC code: MMs03776806
Type: Ionized
Formula: C32H50N2O4+2
SMILES:   O(CC)c1ccc(cc1)C(=O)C(CCC(C(=O)c1ccc(OCC)cc1)C[NH+](CC)CC)C[
NH+](CC)CC
InChI:   InChI=1/C32H48N2O4/c1-7-33(8-2)23-27(31(35)25-15-19-29(20-16-25)37-11-5)13-14-28(24-34(9-3)10-4)32(36)26-17-21-30(22-18-26)38-12-6/h15-22,27-28H,7-14,23-24H2,1-6H3/p+2/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.762 g/mol  logS: -5.51656  SlogP: 3.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273467  Sterimol/B1: 3.2188  Sterimol/B2: 5.51758  Sterimol/B3: 9.64666
  Sterimol/B4: 9.7884  Sterimol/L: 18.8766 
 
 Surface and Volume Properties
  Accessible surface: 951.956  Positive charged surface: 684.787  Negative charged surface: 267.168  Volume: 575.875
  Hydrophobic surface: 740.939  Hydrophilic surface: 211.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03776805
PUBCHEM-ZINC06511909