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PUBCHEM-ZINC02024119

 MMsINC code: MMs02857534
Type: Neutral
Formula: C18H34N2+2
SMILES:   [N+](CC(C)c1ccc(cc1)C(C[N+](C)(C)C)C)(C)(C)C
InChI:   InChI=1/C18H34N2/c1-15(13-19(3,4)5)17-9-11-18(12-10-17)16(2)14-20(6,7)8/h9-12,15-16H,13-14H2,1-8H3/q+2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.484 g/mol  logS: -1.3935  SlogP: 3.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118925  Sterimol/B1: 2.01242  Sterimol/B2: 3.14453  Sterimol/B3: 4.13466
  Sterimol/B4: 7.84158  Sterimol/L: 14.5681 
 
 Surface and Volume Properties
  Accessible surface: 536.537  Positive charged surface: 481.156  Negative charged surface: 55.3803  Volume: 323.75
  Hydrophobic surface: 406.7  Hydrophilic surface: 129.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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: no related molecules available.