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PUBCHEM-ZINC06511914

 MMsINC code: MMs03776811
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.471 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: 0.239913  Sterimol/B1: 2.25127  Sterimol/B2: 2.92165  Sterimol/B3: 9.70383
  Sterimol/B4: 13.0265  Sterimol/L: 18.8722 
 
 Surface and Volume Properties
  Accessible surface: 945.928  Positive charged surface: 680.188  Negative charged surface: 265.74  Volume: 579
  Hydrophobic surface: 742.77  Hydrophilic surface: 203.158
 
 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:


MMs03776810
PUBCHEM-ZINC06511914