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AURORAFEINCHEMIE-ZINC06658154

 MMsINC code: MMs00477227
Type: Neutral
Formula: C17H20N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cccnc1)cccc2
InChI:   InChI=1/C17H19N3/c18-10-4-3-8-15-14-7-1-2-9-16(14)20-17(15)13-6-5-11-19-12-13/h1-2,5-7,9,11-12,20H,3-4,8,10,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0835 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: 0.107077  Sterimol/B1: 2.5482  Sterimol/B2: 3.26409  Sterimol/B3: 3.94601
  Sterimol/B4: 10.338  Sterimol/L: 13.9618 
 
 Surface and Volume Properties
  Accessible surface: 539.601  Positive charged surface: 399.59  Negative charged surface: 135.392  Volume: 281.75
  Hydrophobic surface: 419.147  Hydrophilic surface: 120.454
 
 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


MMs00477228
AURORAFEINCHEMIE-ZINC06658154