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NCID-ZINC01717676

 MMsINC code: MMs02343098
Type: Ionized
Formula: C13H24N3+
SMILES:   [NH+](CC(CN(C)C)c1nc(ccc1)C)(C)C
InChI:   InChI=1/C13H23N3/c1-11-7-6-8-13(14-11)12(9-15(2)3)10-16(4)5/h6-8,12H,9-10H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -0.27403  SlogP: 0.17972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175996  Sterimol/B1: 2.99228  Sterimol/B2: 4.57708  Sterimol/B3: 5.06676
  Sterimol/B4: 5.78093  Sterimol/L: 12.8057 
 
 Surface and Volume Properties
  Accessible surface: 483.541  Positive charged surface: 413.877  Negative charged surface: 69.6645  Volume: 256.375
  Hydrophobic surface: 442.797  Hydrophilic surface: 40.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02343096
NCID-ZINC01717676