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PUBCHEM-ZINC05328860

 MMsINC code: MMs03240837
Type: Neutral
Formula: C14H20N2
SMILES:   N1(CCCC1)C1CCN(c2c1cccc2)C
InChI:   InChI=1/C14H20N2/c1-15-11-8-14(16-9-4-5-10-16)12-6-2-3-7-13(12)15/h2-3,6-7,14H,4-5,8-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.08673  SlogP: 2.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129424  Sterimol/B1: 3.04957  Sterimol/B2: 3.20773  Sterimol/B3: 3.86952
  Sterimol/B4: 6.89585  Sterimol/L: 11.6444 
 
 Surface and Volume Properties
  Accessible surface: 429.942  Positive charged surface: 343.023  Negative charged surface: 86.9193  Volume: 232.625
  Hydrophobic surface: 419.001  Hydrophilic surface: 10.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03240838
PUBCHEM-ZINC05328860