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MAYBRIDGE-ZINC05177709

 MMsINC code: MMs02175452
Type: Tautomer
Formula: C13H16N2
SMILES:   N#Cc1ccc(cc1)CN1CCCCC1
InChI:   InChI=1/C13H16N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.36141  SlogP: 2.81058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120075  Sterimol/B1: 2.37967  Sterimol/B2: 2.72995  Sterimol/B3: 3.93404
  Sterimol/B4: 5.45574  Sterimol/L: 13.9315 
 
 Surface and Volume Properties
  Accessible surface: 432.167  Positive charged surface: 297.318  Negative charged surface: 134.849  Volume: 215.125
  Hydrophobic surface: 347.123  Hydrophilic surface: 85.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02175451
MAYBRIDGE-ZINC05177709