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NCID-ZINC01686741

 MMsINC code: MMs02319588
Type: Neutral
Formula: C16H20N+
SMILES:   [NH+]1(CCCCC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19N/c1-4-11-17(12-5-1)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-3,6-10H,1,4-5,11-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -3.86397  SlogP: 2.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141317  Sterimol/B1: 2.96146  Sterimol/B2: 3.11278  Sterimol/B3: 4.24283
  Sterimol/B4: 7.19959  Sterimol/L: 12.5294 
 
 Surface and Volume Properties
  Accessible surface: 460.446  Positive charged surface: 320.639  Negative charged surface: 131.608  Volume: 251.125
  Hydrophobic surface: 444.333  Hydrophilic surface: 16.113
 
 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


MMs02319589
NCID-ZINC01686741