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PUBCHEM-ZINC01996705

 MMsINC code: MMs02839607
Type: Ionized
Formula: C18H21N2+
SMILES:   [NH+]1(CCC(n2c3c(c4c2cccc4)cccc3)CC1)C
InChI:   InChI=1/C18H20N2/c1-19-12-10-14(11-13-19)20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.84135  SlogP: 2.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857224  Sterimol/B1: 3.64126  Sterimol/B2: 3.64209  Sterimol/B3: 5.67402
  Sterimol/B4: 6.13897  Sterimol/L: 13.5819 
 
 Surface and Volume Properties
  Accessible surface: 508.327  Positive charged surface: 345.737  Negative charged surface: 151.248  Volume: 284.625
  Hydrophobic surface: 465.066  Hydrophilic surface: 43.261
 
 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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Parent related molecule:


MMs02839606
PUBCHEM-ZINC01996705