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CHEMBRIDGE-ZINC04810250

 MMsINC code: MMs00788822
Type: Tautomer
Formula: C14H21N3+2
SMILES:   [nH+]1c2c(n(CC)c1C[NH+]1CCCC1)cccc2
InChI:   InChI=1/C14H19N3/c1-2-17-13-8-4-3-7-12(13)15-14(17)11-16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-11H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -2.23267  SlogP: 1.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941847  Sterimol/B1: 2.49511  Sterimol/B2: 2.90042  Sterimol/B3: 3.92414
  Sterimol/B4: 7.80466  Sterimol/L: 14.0221 
 
 Surface and Volume Properties
  Accessible surface: 480.399  Positive charged surface: 365.845  Negative charged surface: 114.554  Volume: 251.625
  Hydrophobic surface: 392.386  Hydrophilic surface: 88.013
 
 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:


MMs00788821
CHEMBRIDGE-ZINC04810250