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OAKWOOD-ZINC02533909

 MMsINC code: MMs02544860
Type: Tautomer
Formula: C13H19N3+2
SMILES:   [nH+]1ccn(c1)CCC[NH2+]Cc1ccccc1
InChI:   InChI=1/C13H17N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-3,5-6,8,10,12,14H,4,7,9,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -1.57094  SlogP: 0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762457  Sterimol/B1: 2.41876  Sterimol/B2: 3.54169  Sterimol/B3: 4.08775
  Sterimol/B4: 4.72197  Sterimol/L: 15.938 
 
 Surface and Volume Properties
  Accessible surface: 498.566  Positive charged surface: 406.337  Negative charged surface: 92.2291  Volume: 240.375
  Hydrophobic surface: 357.974  Hydrophilic surface: 140.592
 
 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:


MMs02544859
OAKWOOD-ZINC02533909