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ASINEX-ZINC00142608

 MMsINC code: MMs00081861
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)CN1CCC(CC1)C
InChI:   InChI=1/C15H20N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-5,10,12,16H,6-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.8156  SlogP: 3.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153743  Sterimol/B1: 2.23623  Sterimol/B2: 3.98564  Sterimol/B3: 5.22382
  Sterimol/B4: 5.22905  Sterimol/L: 13.6872 
 
 Surface and Volume Properties
  Accessible surface: 468.215  Positive charged surface: 333.672  Negative charged surface: 130.243  Volume: 249.125
  Hydrophobic surface: 398.673  Hydrophilic surface: 69.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00081860
ASINEX-ZINC00142608