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PUBCHEM-ZINC05700641

 MMsINC code: MMs03353102
Type: Ionized
Formula: C22H34N2O2+2
SMILES:   O(CCCCCCOc1ccc(cc1)C[NH2+]C)c1ccc(cc1)C[NH2+]C
InChI:   InChI=1/C22H32N2O2/c1-23-17-19-7-11-21(12-8-19)25-15-5-3-4-6-16-26-22-13-9-20(10-14-22)18-24-2/h7-14,23-24H,3-6,15-18H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -3.51928  SlogP: 2.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129179  Sterimol/B1: 2.55069  Sterimol/B2: 3.75586  Sterimol/B3: 3.9187
  Sterimol/B4: 4.66776  Sterimol/L: 27.4683 
 
 Surface and Volume Properties
  Accessible surface: 772.554  Positive charged surface: 624.155  Negative charged surface: 148.399  Volume: 395.125
  Hydrophobic surface: 640.677  Hydrophilic surface: 131.877
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03353101
PUBCHEM-ZINC05700641