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IBS-ZINC04871449

 MMsINC code: MMs01904094
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(CN1CC(CC(C1)C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-5-6-16-17(8-12)20-15(4)19(16)18(22)11-21-9-13(2)7-14(3)10-21/h5-6,8,13-14,20H,7,9-11H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.82258  SlogP: 3.94534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543296  Sterimol/B1: 3.17663  Sterimol/B2: 3.5512  Sterimol/B3: 3.88778
  Sterimol/B4: 7.01883  Sterimol/L: 16.2719 
 
 Surface and Volume Properties
  Accessible surface: 581.661  Positive charged surface: 389.976  Negative charged surface: 186.547  Volume: 318.5
  Hydrophobic surface: 489.781  Hydrophilic surface: 91.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01904095
IBS-ZINC04871449