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PUBCHEM-ZINC05513814

 MMsINC code: MMs03293585
Type: Ionized
Formula: C16H23N2+
SMILES:   [NH+]1(CCCC1c1c2c([nH]c1)cccc2)CCCC
InChI:   InChI=1/C16H22N2/c1-2-3-10-18-11-6-9-16(18)14-12-17-15-8-5-4-7-13(14)15/h4-5,7-8,12,16-17H,2-3,6,9-11H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -3.11842  SlogP: 2.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16025  Sterimol/B1: 2.41862  Sterimol/B2: 3.3379  Sterimol/B3: 4.34445
  Sterimol/B4: 8.07315  Sterimol/L: 13.7001 
 
 Surface and Volume Properties
  Accessible surface: 510.752  Positive charged surface: 364.705  Negative charged surface: 142.161  Volume: 272.875
  Hydrophobic surface: 436.336  Hydrophilic surface: 74.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03293584
PUBCHEM-ZINC05513814