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CHEMDIV-ZINC06818801

 MMsINC code: MMs01042311
Type: Neutral
Formula: C17H20N2O3
SMILES:   O(CC)c1ccc(NC(=O)c2c(C)c([nH]c2C)C(=O)C)cc1
InChI:   InChI=1/C17H20N2O3/c1-5-22-14-8-6-13(7-9-14)19-17(21)15-10(2)16(12(4)20)18-11(15)3/h6-9,18H,5H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.11473  SlogP: 3.48514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366165  Sterimol/B1: 2.70563  Sterimol/B2: 3.91099  Sterimol/B3: 4.43785
  Sterimol/B4: 4.63401  Sterimol/L: 18.9027 
 
 Surface and Volume Properties
  Accessible surface: 571.742  Positive charged surface: 360.208  Negative charged surface: 211.534  Volume: 297.375
  Hydrophobic surface: 447.882  Hydrophilic surface: 123.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.