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CHEMBRIDGE-ZINC04810618

 MMsINC code: MMs00789178
Type: Ionized
Formula: C17H24N3O+
SMILES:   o1c(nnc1C[NH+](CC)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C17H23N3O/c1-2-20(15-11-7-4-8-12-15)13-16-18-19-17(21-16)14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.82914  SlogP: 2.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766543  Sterimol/B1: 2.28802  Sterimol/B2: 3.01248  Sterimol/B3: 4.55166
  Sterimol/B4: 7.48591  Sterimol/L: 17.0494 
 
 Surface and Volume Properties
  Accessible surface: 561.196  Positive charged surface: 383.714  Negative charged surface: 177.481  Volume: 303
  Hydrophobic surface: 473.89  Hydrophilic surface: 87.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00789177
CHEMBRIDGE-ZINC04810618