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ENAMINE-ZINC05031877

 MMsINC code: MMs01577622
Type: Ionized
Formula: C17H26N3O+
SMILES:   o1c(nnc1C[NH+](CC(C)C)CC(C)C)-c1ccccc1
InChI:   InChI=1/C17H25N3O/c1-13(2)10-20(11-14(3)4)12-16-18-19-17(21-16)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.49229  SlogP: 2.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10295  Sterimol/B1: 2.91313  Sterimol/B2: 3.34679  Sterimol/B3: 4.32607
  Sterimol/B4: 6.68213  Sterimol/L: 17.1952 
 
 Surface and Volume Properties
  Accessible surface: 572.418  Positive charged surface: 381.893  Negative charged surface: 190.524  Volume: 314
  Hydrophobic surface: 443.067  Hydrophilic surface: 129.351
 
 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:


MMs01577621
ENAMINE-ZINC05031877