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PUBCHEM-ZINC05043370

 MMsINC code: MMs03192432
Type: Neutral
Formula: C20H28N2O3
SMILES:   Oc1ccccc1C(=O)NNC(CC(=O)C1C(CC=CC1C)(C)C)C
InChI:   InChI=1/C20H28N2O3/c1-13-8-7-11-20(3,4)18(13)17(24)12-14(2)21-22-19(25)15-9-5-6-10-16(15)23/h5-10,13-14,18,21,23H,11-12H2,1-4H3,(H,22,25)/t13-,14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.64269  SlogP: 3.2127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123577  Sterimol/B1: 2.41248  Sterimol/B2: 2.79427  Sterimol/B3: 5.94838
  Sterimol/B4: 7.74323  Sterimol/L: 16.5318 
 
 Surface and Volume Properties
  Accessible surface: 611.329  Positive charged surface: 399.596  Negative charged surface: 211.734  Volume: 349.125
  Hydrophobic surface: 440.964  Hydrophilic surface: 170.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.