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PUBCHEM-ZINC02006030

 MMsINC code: MMs02846264
Type: Ionized
Formula: C18H19N2+
SMILES:   [NH+]1(Cc2c(C1)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H18N2/c1-2-6-16-13-20(12-15(16)5-1)10-9-14-11-19-18-8-4-3-7-17(14)18/h1-8,11,19H,9-10,12-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.47361  SlogP: 2.84187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431955  Sterimol/B1: 2.71969  Sterimol/B2: 3.55932  Sterimol/B3: 3.62332
  Sterimol/B4: 5.18295  Sterimol/L: 16.8078 
 
 Surface and Volume Properties
  Accessible surface: 529.402  Positive charged surface: 340.794  Negative charged surface: 184.331  Volume: 282.875
  Hydrophobic surface: 460.086  Hydrophilic surface: 69.316
 
 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:


MMs02846263
PUBCHEM-ZINC02006030