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ASINEX-ZINC04595181

 MMsINC code: MMs00354303
Type: Tautomer
Formula: C17H22N2
SMILES:   [nH]1c2c(CCN3CC(CC23C)CC)c2c1cccc2
InChI:   InChI=1/C17H22N2/c1-3-12-10-17(2)16-14(8-9-19(17)11-12)13-6-4-5-7-15(13)18-16/h4-7,12,18H,3,8-11H2,1-2H3/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.4796  SlogP: 3.98257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777605  Sterimol/B1: 2.74151  Sterimol/B2: 4.08986  Sterimol/B3: 4.44058
  Sterimol/B4: 4.94629  Sterimol/L: 15.3648 
 
 Surface and Volume Properties
  Accessible surface: 486.325  Positive charged surface: 342.609  Negative charged surface: 138.549  Volume: 270.875
  Hydrophobic surface: 428.9  Hydrophilic surface: 57.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00354302
ASINEX-ZINC04595181