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ENAMINE-ZINC03165040

 MMsINC code: MMs01292308
Type: Ionized
Formula: C15H24N3O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cccnc1
InChI:   InChI=1/C15H23N3O/c1-14(2)8-12(9-15(3,4)18-14)17-13(19)11-6-5-7-16-10-11/h5-7,10,12,18H,8-9H2,1-4H3,(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -1.87664  SlogP: 1.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135511  Sterimol/B1: 2.49028  Sterimol/B2: 3.01349  Sterimol/B3: 4.39548
  Sterimol/B4: 7.16554  Sterimol/L: 14.5245 
 
 Surface and Volume Properties
  Accessible surface: 506.324  Positive charged surface: 369.731  Negative charged surface: 136.593  Volume: 277.625
  Hydrophobic surface: 378.157  Hydrophilic surface: 128.167
 
 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:


MMs01292307
ENAMINE-ZINC03165040