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ASINEX-ZINC02273220

 MMsINC code: MMs00267116
Type: Neutral
Formula: C21H28N3+
SMILES:   [nH+]1c(CCCCC)c(CCCC)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C21H27N3/c1-3-5-8-14-19-17(13-6-4-2)20(16-11-9-7-10-12-16)18(15-22)21(23)24-19/h7,9-12H,3-6,8,13-14H2,1-2H3,(H2,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -6.67875  SlogP: 4.69682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154922  Sterimol/B1: 4.00443  Sterimol/B2: 4.92716  Sterimol/B3: 6.32814
  Sterimol/B4: 6.9232  Sterimol/L: 16.2757 
 
 Surface and Volume Properties
  Accessible surface: 640.058  Positive charged surface: 454.13  Negative charged surface: 185.372  Volume: 359.75
  Hydrophobic surface: 458.077  Hydrophilic surface: 181.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00267117
ASINEX-ZINC02273220