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PUBCHEM-ZINC00498841

 MMsINC code: MMs02693672
Type: Tautomer
Formula: C18H20N2O
SMILES:   Oc1cc(ccc1)\C=N/c1ccc(N2CCCCC2)cc1
InChI:   InChI=1/C18H20N2O/c21-18-6-4-5-15(13-18)14-19-16-7-9-17(10-8-16)20-11-2-1-3-12-20/h4-10,13-14,21H,1-3,11-12H2/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.62923  SlogP: 4.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772372  Sterimol/B1: 2.11232  Sterimol/B2: 3.28344  Sterimol/B3: 4.71589
  Sterimol/B4: 5.83318  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 520.116  Positive charged surface: 365.63  Negative charged surface: 154.486  Volume: 285.5
  Hydrophobic surface: 422.822  Hydrophilic surface: 97.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02693671
PUBCHEM-ZINC00498841