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ASINEX-ZINC01868943

 MMsINC code: MMs00259290
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]1(CCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H20N2/c1-6-12-19(13-7-1)14-20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11H,1,6-7,12-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.74862  SlogP: 3.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136355  Sterimol/B1: 3.08528  Sterimol/B2: 3.57583  Sterimol/B3: 3.9324
  Sterimol/B4: 8.81209  Sterimol/L: 12.6866 
 
 Surface and Volume Properties
  Accessible surface: 507.112  Positive charged surface: 334.594  Negative charged surface: 162.408  Volume: 285
  Hydrophobic surface: 490.235  Hydrophilic surface: 16.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00259291
ASINEX-ZINC01868943