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ASINEX-ZINC00458664

 MMsINC code: MMs00135597
Type: Neutral
Formula: C17H20N3+
SMILES:   [nH+]1c2c(n(C(C)C)c1NCc1ccccc1)cccc2
InChI:   InChI=1/C17H19N3/c1-13(2)20-16-11-7-6-10-15(16)19-17(20)18-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -4.49472  SlogP: 4.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981756  Sterimol/B1: 2.37691  Sterimol/B2: 2.58252  Sterimol/B3: 4.91662
  Sterimol/B4: 7.40468  Sterimol/L: 15.8478 
 
 Surface and Volume Properties
  Accessible surface: 530.145  Positive charged surface: 340.965  Negative charged surface: 189.18  Volume: 288.25
  Hydrophobic surface: 453.987  Hydrophilic surface: 76.158
 
 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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Ions/Tautomers related molecules


MMs00135598
ASINEX-ZINC00458664