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AURORAFEINCHEMIE-ZINC03690202

 MMsINC code: MMs00456539
Type: Neutral
Formula: C17H20N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C17H19N3/c18-11-5-3-8-14-13-7-1-2-9-15(13)20-17(14)16-10-4-6-12-19-16/h1-2,4,6-7,9-10,12,20H,3,5,8,11,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -2.88616  SlogP: 2.79447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548134  Sterimol/B1: 2.5588  Sterimol/B2: 3.04505  Sterimol/B3: 3.13786
  Sterimol/B4: 10.8555  Sterimol/L: 13.8202 
 
 Surface and Volume Properties
  Accessible surface: 541.572  Positive charged surface: 386.929  Negative charged surface: 149.454  Volume: 284.375
  Hydrophobic surface: 430.533  Hydrophilic surface: 111.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00456540
AURORAFEINCHEMIE-ZINC03690202