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ENAMINE-ZINC06617201

 MMsINC code: MMs01686691
Type: Neutral
Formula: C22H22N2O3
SMILES:   O(c1cc(ccc1)C1NC(=O)NC2=C1C(=O)CC(C2)(C)C)c1ccccc1
InChI:   InChI=1/C22H22N2O3/c1-22(2)12-17-19(18(25)13-22)20(24-21(26)23-17)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,20H,12-13H2,1-2H3,(H2,23,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.36098  SlogP: 4.5715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694867  Sterimol/B1: 2.20847  Sterimol/B2: 3.80641  Sterimol/B3: 5.27403
  Sterimol/B4: 7.02862  Sterimol/L: 17.1315 
 
 Surface and Volume Properties
  Accessible surface: 604.668  Positive charged surface: 372.518  Negative charged surface: 232.15  Volume: 352.125
  Hydrophobic surface: 456.466  Hydrophilic surface: 148.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.