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PUBCHEM-ZINC00182736

 MMsINC code: MMs02637235
Type: Ionized
Formula: C18H19N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1cc(ccc1)C
InChI:   InChI=1/C18H18N2/c1-12-5-4-6-13(11-12)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.9695  SlogP: 2.78069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102387  Sterimol/B1: 2.23754  Sterimol/B2: 4.04219  Sterimol/B3: 5.39216
  Sterimol/B4: 6.46632  Sterimol/L: 15.2177 
 
 Surface and Volume Properties
  Accessible surface: 521.861  Positive charged surface: 346.977  Negative charged surface: 168.52  Volume: 279.125
  Hydrophobic surface: 465.584  Hydrophilic surface: 56.277
 
 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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MMs02637234
PUBCHEM-ZINC00182736