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PUBCHEM-ZINC01764875

 MMsINC code: MMs02820238
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH+](CCn1c2c(c3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C16H18N2/c1-17(2)11-12-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -3.28897  SlogP: 2.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726757  Sterimol/B1: 2.19285  Sterimol/B2: 4.36698  Sterimol/B3: 5.2027
  Sterimol/B4: 6.75641  Sterimol/L: 12.7074 
 
 Surface and Volume Properties
  Accessible surface: 482.557  Positive charged surface: 329.016  Negative charged surface: 142.98  Volume: 260.625
  Hydrophobic surface: 426.862  Hydrophilic surface: 55.695
 
 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:


MMs02820237
PUBCHEM-ZINC01764875