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PUBCHEM-ZINC03683520

 MMsINC code: MMs03041124
Type: Ionized
Formula: C17H30N3+3
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C17H27N3/c1-18-9-7-17(8-10-18)20-13-11-19(12-14-20)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.448 g/mol  logS: -1.68016  SlogP: -2.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059966  Sterimol/B1: 3.21717  Sterimol/B2: 3.78773  Sterimol/B3: 3.86046
  Sterimol/B4: 5.17639  Sterimol/L: 17.4036 
 
 Surface and Volume Properties
  Accessible surface: 558.256  Positive charged surface: 470.788  Negative charged surface: 87.4678  Volume: 313.125
  Hydrophobic surface: 475.386  Hydrophilic surface: 82.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03041123
PUBCHEM-ZINC03683520