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PUBCHEM-ZINC01102120

 MMsINC code: MMs02770471
Type: Neutral
Formula: C14H20N2
SMILES:   N(/Nc1ccccc1C)=C\1/CCCCC/1C
InChI:   InChI=1/C14H20N2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3,5,7,9,12,15H,4,6,8,10H2,1-2H3/b16-14+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.73149  SlogP: 3.97302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476843  Sterimol/B1: 2.07207  Sterimol/B2: 2.9662  Sterimol/B3: 3.126
  Sterimol/B4: 6.84863  Sterimol/L: 13.4009 
 
 Surface and Volume Properties
  Accessible surface: 465.36  Positive charged surface: 314.261  Negative charged surface: 151.099  Volume: 239.75
  Hydrophobic surface: 436.216  Hydrophilic surface: 29.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.