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PUBCHEM-ZINC06488714

 MMsINC code: MMs03763474
Type: Ionized
Formula: C17H24N3O+
SMILES:   O=C1N2CC([NH+](Cc3c2c(N1)ccc3)CC(=C(C)C)C)C
InChI:   InChI=1/C17H23N3O/c1-11(2)12(3)8-19-10-14-6-5-7-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -2.99765  SlogP: 2.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153287  Sterimol/B1: 2.1825  Sterimol/B2: 2.79714  Sterimol/B3: 4.89635
  Sterimol/B4: 9.19354  Sterimol/L: 13.8624 
 
 Surface and Volume Properties
  Accessible surface: 529.087  Positive charged surface: 362.703  Negative charged surface: 166.385  Volume: 300.75
  Hydrophobic surface: 421.622  Hydrophilic surface: 107.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03763473
PUBCHEM-ZINC06488714