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PUBCHEM-ZINC03614955

 MMsINC code: MMs03022812
Type: Ionized
Formula: C15H30N4+2
SMILES:   [NH+](CCN(CC[NH+](C)C)c1ncccc1)(CC)CC
InChI:   InChI=1/C15H28N4/c1-5-18(6-2)12-14-19(13-11-17(3)4)15-9-7-8-10-16-15/h7-10H,5-6,11-14H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.433 g/mol  logS: -0.76683  SlogP: -1.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083656  Sterimol/B1: 2.54726  Sterimol/B2: 2.69839  Sterimol/B3: 4.44208
  Sterimol/B4: 8.02577  Sterimol/L: 13.9716 
 
 Surface and Volume Properties
  Accessible surface: 553.836  Positive charged surface: 465.022  Negative charged surface: 88.8141  Volume: 308.125
  Hydrophobic surface: 442.171  Hydrophilic surface: 111.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03022811
PUBCHEM-ZINC03614955