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CHEMBRIDGE-ZINC02801877

 MMsINC code: MMs00716732
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C\1N(C)C(=O)NC(=O)/C/1=C\c1cc(n(c1C)-c1ccc(cc1C)C(O)=O)C
InChI:   InChI=1/C20H19N3O5/c1-10-7-13(19(26)27)5-6-16(10)23-11(2)8-14(12(23)3)9-15-17(24)21-20(28)22(4)18(15)25/h5-9H,1-4H3,(H,26,27)(H,21,24,28)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.62285  SlogP: 2.19236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804723  Sterimol/B1: 2.17262  Sterimol/B2: 3.46962  Sterimol/B3: 5.54154
  Sterimol/B4: 5.99824  Sterimol/L: 19.0494 
 
 Surface and Volume Properties
  Accessible surface: 609.544  Positive charged surface: 385.18  Negative charged surface: 224.364  Volume: 348.625
  Hydrophobic surface: 379.127  Hydrophilic surface: 230.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00716733
CHEMBRIDGE-ZINC02801877