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CHEMBRIDGE-ZINC01950564

 MMsINC code: MMs00700243
Type: Neutral
Formula: C22H28N2O2
SMILES:   Oc1cc(O)ccc1\C(=N\C1CC(NC(C1)(C)C)(C)C)\c1ccccc1
InChI:   InChI=1/C22H28N2O2/c1-21(2)13-16(14-22(3,4)24-21)23-20(15-8-6-5-7-9-15)18-11-10-17(25)12-19(18)26/h5-12,16,24-26H,13-14H2,1-4H3/b23-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.45672  SlogP: 4.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199113  Sterimol/B1: 3.73202  Sterimol/B2: 5.31907  Sterimol/B3: 5.57646
  Sterimol/B4: 6.04607  Sterimol/L: 15.0015 
 
 Surface and Volume Properties
  Accessible surface: 604.45  Positive charged surface: 402.145  Negative charged surface: 202.305  Volume: 363.625
  Hydrophobic surface: 442.665  Hydrophilic surface: 161.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00700244
CHEMBRIDGE-ZINC01950564