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PUBCHEM-ZINC00182738

 MMsINC code: MMs02637237
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7085 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: 0.10192  Sterimol/B1: 2.55115  Sterimol/B2: 4.05393  Sterimol/B3: 5.38234
  Sterimol/B4: 6.44241  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 520.113  Positive charged surface: 346.204  Negative charged surface: 167.545  Volume: 279.125
  Hydrophobic surface: 464.201  Hydrophilic surface: 55.912
 
 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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Parent related molecule:


MMs02637236
PUBCHEM-ZINC00182738