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AURORAFEINCHEMIE-ZINC06258086

 MMsINC code: MMs00476807
Type: Neutral
Formula: C17H20N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccncc1)cccc2
InChI:   InChI=1/C17H19N3/c18-10-4-3-6-15-14-5-1-2-7-16(14)20-17(15)13-8-11-19-12-9-13/h1-2,5,7-9,11-12,20H,3-4,6,10,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -2.91736  SlogP: 2.79447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116555  Sterimol/B1: 2.54969  Sterimol/B2: 3.56497  Sterimol/B3: 3.65527
  Sterimol/B4: 9.57363  Sterimol/L: 14.1146 
 
 Surface and Volume Properties
  Accessible surface: 532.038  Positive charged surface: 402.643  Negative charged surface: 124.672  Volume: 284
  Hydrophobic surface: 412.537  Hydrophilic surface: 119.501
 
 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


MMs00476808
AURORAFEINCHEMIE-ZINC06258086