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IBS-ZINC02349198

 MMsINC code: MMs01839810
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(=O)C1C(Nc1ccc(cc1)C(O)=O)=C
InChI:   InChI=1/C20H17N3O5/c1-11-3-9-15(10-4-11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-7-5-13(6-8-14)19(26)27/h3-10,16,21H,2H2,1H3,(H,26,27)(H,22,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.59804  SlogP: 2.51802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634167  Sterimol/B1: 2.56376  Sterimol/B2: 3.31717  Sterimol/B3: 4.39726
  Sterimol/B4: 8.06007  Sterimol/L: 18.0238 
 
 Surface and Volume Properties
  Accessible surface: 614.796  Positive charged surface: 330.731  Negative charged surface: 284.065  Volume: 339
  Hydrophobic surface: 360.229  Hydrophilic surface: 254.567
 
 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


MMs01839811
IBS-ZINC02349198