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PUBCHEM-ZINC03614969

 MMsINC code: MMs03022814
Type: Ionized
Formula: C16H30N3+
SMILES:   [NH+](CCN(CCCCCC)c1nccc(c1)C)(C)C
InChI:   InChI=1/C16H29N3/c1-5-6-7-8-11-19(13-12-18(3)4)16-14-15(2)9-10-17-16/h9-10,14H,5-8,11-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.437 g/mol  logS: -2.78747  SlogP: 1.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733966  Sterimol/B1: 2.8835  Sterimol/B2: 3.63358  Sterimol/B3: 4.08315
  Sterimol/B4: 8.78745  Sterimol/L: 15.7851 
 
 Surface and Volume Properties
  Accessible surface: 594.567  Positive charged surface: 507.682  Negative charged surface: 86.8855  Volume: 310.375
  Hydrophobic surface: 503.323  Hydrophilic surface: 91.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03022813
PUBCHEM-ZINC03614969