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MAYBRIDGE-ZINC04336321

 MMsINC code: MMs02168601
Type: Tautomer
Formula: C17H19N3+2
SMILES:   [nH+]1c2c(cccc2)c(NCC[NH3+])cc1-c1ccccc1
InChI:   InChI=1/C17H17N3/c18-10-11-19-17-12-16(13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)17/h1-9,12H,10-11,18H2,(H,19,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.80764  SlogP: 1.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576093  Sterimol/B1: 2.60519  Sterimol/B2: 3.32815  Sterimol/B3: 3.35875
  Sterimol/B4: 9.56212  Sterimol/L: 14.122 
 
 Surface and Volume Properties
  Accessible surface: 540.639  Positive charged surface: 367.331  Negative charged surface: 166.099  Volume: 280.375
  Hydrophobic surface: 423.987  Hydrophilic surface: 116.652
 
 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:


MMs02168600
MAYBRIDGE-ZINC04336321