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CHEMBRIDGE-ZINC04947053

 MMsINC code: MMs00812198
Type: Tautomer
Formula: C17H21NO2
SMILES:   O=C1CC(CC(=O)C1\C=N/C(C)c1ccccc1)(C)C
InChI:   InChI=1/C17H21NO2/c1-12(13-7-5-4-6-8-13)18-11-14-15(19)9-17(2,3)10-16(14)20/h4-8,11-12,14H,9-10H2,1-3H3/b18-11-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.37704  SlogP: 3.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10634  Sterimol/B1: 2.33125  Sterimol/B2: 2.42358  Sterimol/B3: 4.9889
  Sterimol/B4: 6.28934  Sterimol/L: 14.9798 
 
 Surface and Volume Properties
  Accessible surface: 516.224  Positive charged surface: 313.434  Negative charged surface: 202.79  Volume: 280.625
  Hydrophobic surface: 387.536  Hydrophilic surface: 128.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00812197
CHEMBRIDGE-ZINC04947053