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CHEMBRIDGE-ZINC04810344

 MMsINC code: MMs00788909
Type: Tautomer
Formula: C15H25N3+2
SMILES:   [nH+]1c2c(n(CC)c1C[NH+](CCCC)C)cccc2
InChI:   InChI=1/C15H23N3/c1-4-6-11-17(3)12-15-16-13-9-7-8-10-14(13)18(15)5-2/h7-10H,4-6,11-12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.386 g/mol  logS: -2.72449  SlogP: 1.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067546  Sterimol/B1: 2.22441  Sterimol/B2: 4.24794  Sterimol/B3: 4.67699
  Sterimol/B4: 5.13797  Sterimol/L: 16.5788 
 
 Surface and Volume Properties
  Accessible surface: 531.481  Positive charged surface: 410.394  Negative charged surface: 121.086  Volume: 281.5
  Hydrophobic surface: 416.774  Hydrophilic surface: 114.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00788908
CHEMBRIDGE-ZINC04810344