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NCID-ZINC04683907

 MMsINC code: MMs02393273
Type: Neutral
Formula: C28H44N4O6+2
SMILES:   O(CC[N+](Cc1ccc([N+](=O)[O-])cc1)(CC)CC)CCOCC[N+](Cc1ccc([N+
](=O)[O-])cc1)(CC)CC
InChI:   InChI=1/C28H44N4O6/c1-5-31(6-2,23-25-9-13-27(14-10-25)29(33)34)17-19-37-21-22-38-20-18-32(7-3,8-4)24-26-11-15-28(16-12-26)30(35)36/h9-16H,5-8,17-24H2,1-4H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.682 g/mol  logS: -5.83594  SlogP: 5.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653847  Sterimol/B1: 2.42267  Sterimol/B2: 4.96024  Sterimol/B3: 5.84107
  Sterimol/B4: 6.07912  Sterimol/L: 23.8252 
 
 Surface and Volume Properties
  Accessible surface: 800.424  Positive charged surface: 490.004  Negative charged surface: 310.419  Volume: 523.75
  Hydrophobic surface: 535.61  Hydrophilic surface: 264.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.