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PUBCHEM-ZINC02010895

 MMsINC code: MMs02849048
Type: Neutral
Formula: C17H20N3+
SMILES:   [n+]1(c2c([nH]c1)cccc2)CCNCc1ccc(cc1)C
InChI:   InChI=1/C17H19N3/c1-14-6-8-15(9-7-14)12-18-10-11-20-13-19-16-4-2-3-5-17(16)20/h2-9,13,18H,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.68296  SlogP: 3.08642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276832  Sterimol/B1: 2.54392  Sterimol/B2: 3.7759  Sterimol/B3: 4.38334
  Sterimol/B4: 4.95187  Sterimol/L: 17.7575 
 
 Surface and Volume Properties
  Accessible surface: 554.711  Positive charged surface: 383.982  Negative charged surface: 170.729  Volume: 281.875
  Hydrophobic surface: 459.885  Hydrophilic surface: 94.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02849049
PUBCHEM-ZINC02010895