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PUBCHEM-ZINC02032155

 MMsINC code: MMs02859189
Type: Ionized
Formula: C16H26N3O+
SMILES:   O(C(C)C)c1ccc(cc1)/C(=N\CC[NH+]1CCCC1)/N
InChI:   InChI=1/C16H25N3O/c1-13(2)20-15-7-5-14(6-8-15)16(17)18-9-12-19-10-3-4-11-19/h5-8,13H,3-4,9-12H2,1-2H3,(H2,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -2.86245  SlogP: 0.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400631  Sterimol/B1: 2.39477  Sterimol/B2: 3.51988  Sterimol/B3: 4.47772
  Sterimol/B4: 5.17907  Sterimol/L: 18.2034 
 
 Surface and Volume Properties
  Accessible surface: 584.267  Positive charged surface: 451.263  Negative charged surface: 133.004  Volume: 301
  Hydrophobic surface: 459.469  Hydrophilic surface: 124.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02859188
PUBCHEM-ZINC02032155