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CHEMBRIDGE-ZINC02285354

MMsINC code: MMs00706139

Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(CCc3ccccc3)c1CCCC)cccc2
InChI:   InChI=1/C19H22N2/c1-2-3-13-19-20-17-11-7-8-12-18(17)21(19)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.75246  SlogP: 4.88794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732179  Sterimol/B1: 2.12625  Sterimol/B2: 2.20881  Sterimol/B3: 4.28433
  Sterimol/B4: 10.511  Sterimol/L: 14.4943 
 
 Surface and Volume Properties
  Accessible surface: 545.205  Positive charged surface: 334.024  Negative charged surface: 211.182  Volume: 304
  Hydrophobic surface: 498.559  Hydrophilic surface: 46.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00706138
CHEMBRIDGE-ZINC02285354