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PUBCHEM-ZINC06909404

 MMsINC code: MMs03899801
Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C1N(CCC(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c23-15(21-16(18(25)26)12-6-2-1-3-7-12)10-11-22-17(24)13-8-4-5-9-14(13)20-19(22)27/h1-9,16H,10-11H2,(H,20,27)(H,21,23)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.65014  SlogP: 2.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675628  Sterimol/B1: 2.173  Sterimol/B2: 3.25596  Sterimol/B3: 4.95819
  Sterimol/B4: 6.89076  Sterimol/L: 18.6108 
 
 Surface and Volume Properties
  Accessible surface: 620.753  Positive charged surface: 347.858  Negative charged surface: 272.895  Volume: 328.25
  Hydrophobic surface: 412.181  Hydrophilic surface: 208.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03899802
PUBCHEM-ZINC06909404