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PUBCHEM-ZINC02018454

 MMsINC code: MMs02854094
Type: Ionized
Formula: C18H29N2+
SMILES:   [NH+](CCc1c2c([nH]c1)cccc2)(CCCC)CCCC
InChI:   InChI=1/C18H28N2/c1-3-5-12-20(13-6-4-2)14-11-16-15-19-18-10-8-7-9-17(16)18/h7-10,15,19H,3-6,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -3.67171  SlogP: 3.19547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697661  Sterimol/B1: 2.4193  Sterimol/B2: 3.36195  Sterimol/B3: 3.57731
  Sterimol/B4: 9.97425  Sterimol/L: 16.1944 
 
 Surface and Volume Properties
  Accessible surface: 604.258  Positive charged surface: 436.227  Negative charged surface: 163.648  Volume: 317.75
  Hydrophobic surface: 504.944  Hydrophilic surface: 99.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02854093
PUBCHEM-ZINC02018454