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PUBCHEM-ZINC00272998

 MMsINC code: MMs02648785
Type: Ionized
Formula: C18H19N2+
SMILES:   [NH2+]1CCn2c(C1c1ccccc1)c(c1c2cccc1)C
InChI:   InChI=1/C18H18N2/c1-13-15-9-5-6-10-16(15)20-12-11-19-17(18(13)20)14-7-3-2-4-8-14/h2-10,17,19H,11-12H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.51503  SlogP: 2.97802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137948  Sterimol/B1: 2.22151  Sterimol/B2: 2.40649  Sterimol/B3: 5.53788
  Sterimol/B4: 7.77926  Sterimol/L: 14.0566 
 
 Surface and Volume Properties
  Accessible surface: 494.767  Positive charged surface: 325.999  Negative charged surface: 163.923  Volume: 280.25
  Hydrophobic surface: 456.747  Hydrophilic surface: 38.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02648784
PUBCHEM-ZINC00272998