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ASINEX-ZINC04906710

 MMsINC code: MMs00401784
Type: Neutral
Formula: C18H21N3+2
SMILES:   [nH+]1c2c(n(CCC)c1\C=C\c1cc[n+](cc1)C)cccc2
InChI:   InChI=1/C18H20N3/c1-3-12-21-17-7-5-4-6-16(17)19-18(21)9-8-15-10-13-20(2)14-11-15/h4-11,13-14H,3,12H2,1-2H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -2.89376  SlogP: 3.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296014  Sterimol/B1: 2.01937  Sterimol/B2: 2.43928  Sterimol/B3: 3.42996
  Sterimol/B4: 9.3216  Sterimol/L: 16.9847 
 
 Surface and Volume Properties
  Accessible surface: 570.023  Positive charged surface: 423.167  Negative charged surface: 146.856  Volume: 300.625
  Hydrophobic surface: 441.722  Hydrophilic surface: 128.301
 
 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


MMs00401785
ASINEX-ZINC04906710