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AURORAFEINCHEMIE-ZINC04064286

 MMsINC code: MMs00465245
Type: Neutral
Formula: C21H17N3O4
SMILES:   O=C1N(c2ccc(cc2)C(O)=O)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C21H17N3O4/c1-21-17-15(14-4-2-3-5-16(14)22-17)10-11-23(21)20(28)24(19(21)27)13-8-6-12(7-9-13)18(25)26/h2-9,22H,10-11H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -4.44356  SlogP: 3.41767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109017  Sterimol/B1: 2.04767  Sterimol/B2: 4.0836  Sterimol/B3: 5.89531
  Sterimol/B4: 6.37895  Sterimol/L: 17.476 
 
 Surface and Volume Properties
  Accessible surface: 590.282  Positive charged surface: 337.639  Negative charged surface: 246.92  Volume: 337
  Hydrophobic surface: 409.208  Hydrophilic surface: 181.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00465246
AURORAFEINCHEMIE-ZINC04064286