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ASINEX-ZINC00299807

 MMsINC code: MMs00113327
Type: Neutral
Formula: C17H18N3+
SMILES:   [nH+]1c2c(n(CC(C)=C)c1-c1ccc(N)cc1)cccc2
InChI:   InChI=1/C17H17N3/c1-12(2)11-20-16-6-4-3-5-15(16)19-17(20)13-7-9-14(18)10-8-13/h3-10H,1,11,18H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.352 g/mol  logS: -4.59392  SlogP: 3.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132724  Sterimol/B1: 2.18349  Sterimol/B2: 3.32966  Sterimol/B3: 5.13903
  Sterimol/B4: 7.37911  Sterimol/L: 14.5835 
 
 Surface and Volume Properties
  Accessible surface: 502.058  Positive charged surface: 325.731  Negative charged surface: 176.327  Volume: 278.625
  Hydrophobic surface: 367.187  Hydrophilic surface: 134.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00113328
ASINEX-ZINC00299807