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NCID-ZINC01592124

 MMsINC code: MMs02246691
Type: Neutral
Formula: C19H19N
SMILES:   n1c2c(ccc1CCCCc1ccccc1)cccc2
InChI:   InChI=1/C19H19N/c1-2-8-16(9-3-1)10-4-6-12-18-15-14-17-11-5-7-13-19(17)20-18/h1-3,5,7-9,11,13-15H,4,6,10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.368 g/mol  logS: -5.02118  SlogP: 4.80014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304133  Sterimol/B1: 3.2703  Sterimol/B2: 3.42095  Sterimol/B3: 4.27727
  Sterimol/B4: 4.55438  Sterimol/L: 18.3295 
 
 Surface and Volume Properties
  Accessible surface: 545.414  Positive charged surface: 327.814  Negative charged surface: 212.881  Volume: 283.25
  Hydrophobic surface: 533.891  Hydrophilic surface: 11.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.