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ASINEX-ZINC02380258

 MMsINC code: MMs00270557
Type: Tautomer
Formula: C18H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCc1ccccc1C
InChI:   InChI=1/C18H20N2/c1-14-6-2-3-7-15(14)12-19-11-10-16-13-20-18-9-5-4-8-17(16)18/h2-9,13,19-20H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.71857  SlogP: 4.07499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322942  Sterimol/B1: 2.6144  Sterimol/B2: 3.03299  Sterimol/B3: 3.17919
  Sterimol/B4: 6.78846  Sterimol/L: 16.8265 
 
 Surface and Volume Properties
  Accessible surface: 540.016  Positive charged surface: 330.464  Negative charged surface: 205.584  Volume: 285.75
  Hydrophobic surface: 476.794  Hydrophilic surface: 63.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00270556
ASINEX-ZINC02380258