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PUBCHEM-ZINC06911543

 MMsINC code: MMs03901230
Type: Neutral
Formula: C17H21N3O5
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C17H21N3O5/c1-9(15(21)19-10(2)17(23)24)18-16(22)14-8-11-7-12(25-4)5-6-13(11)20(14)3/h5-10H,1-4H3,(H,18,22)(H,19,21)(H,23,24)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -2.74105  SlogP: 1.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338428  Sterimol/B1: 2.24973  Sterimol/B2: 3.42317  Sterimol/B3: 4.99011
  Sterimol/B4: 6.01473  Sterimol/L: 19.6223 
 
 Surface and Volume Properties
  Accessible surface: 618.962  Positive charged surface: 407.896  Negative charged surface: 205.397  Volume: 324
  Hydrophobic surface: 406.348  Hydrophilic surface: 212.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03901231
PUBCHEM-ZINC06911543