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PUBCHEM-ZINC05649751

 MMsINC code: MMs03335828
Type: Ionized
Formula: C15H26N3O+
SMILES:   O(CC)c1ccc(cc1)/C(=N/CC[NH+](CC)CC)/N
InChI:   InChI=1/C15H25N3O/c1-4-18(5-2)12-11-17-15(16)13-7-9-14(10-8-13)19-6-3/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -2.63728  SlogP: 0.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375095  Sterimol/B1: 2.24856  Sterimol/B2: 2.4335  Sterimol/B3: 4.79971
  Sterimol/B4: 6.88282  Sterimol/L: 18.1337 
 
 Surface and Volume Properties
  Accessible surface: 584.266  Positive charged surface: 441.639  Negative charged surface: 142.626  Volume: 294.875
  Hydrophobic surface: 436.093  Hydrophilic surface: 148.173
 
 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:


MMs03335827
PUBCHEM-ZINC05649751