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MAYBRIDGE-ZINC00152913

 MMsINC code: MMs02142233
Type: Tautomer
Formula: C19H24N5+3
SMILES:   [nH+]1c([nH]cc1C[NH+]1CCN(CC1)c1[nH+]cccc1)-c1ccccc1
InChI:   InChI=1/C19H21N5/c1-2-6-16(7-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-8-4-5-9-20-18/h1-9,14H,10-13,15H2,(H,21,22)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -3.54967  SlogP: 0.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080387  Sterimol/B1: 2.46118  Sterimol/B2: 3.29967  Sterimol/B3: 5.1882
  Sterimol/B4: 5.74157  Sterimol/L: 19.3216 
 
 Surface and Volume Properties
  Accessible surface: 616.5  Positive charged surface: 474.535  Negative charged surface: 141.965  Volume: 336.375
  Hydrophobic surface: 479.354  Hydrophilic surface: 137.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:


MMs02142232
MAYBRIDGE-ZINC00152913