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AURORAFEINCHEMIE-ZINC04073641

 MMsINC code: MMs00466500
Type: Neutral
Formula: C21H17N3O4
SMILES:   O=C1N(c2cc(ccc2)C(O)=O)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C21H17N3O4/c1-21-17-15(14-7-2-3-8-16(14)22-17)9-10-23(21)20(28)24(19(21)27)13-6-4-5-12(11-13)18(25)26/h2-8,11,22H,9-10H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.423 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: 0.127766  Sterimol/B1: 1.9981  Sterimol/B2: 4.84023  Sterimol/B3: 4.94786
  Sterimol/B4: 6.84715  Sterimol/L: 17.116 
 
 Surface and Volume Properties
  Accessible surface: 591.292  Positive charged surface: 336.527  Negative charged surface: 249.042  Volume: 338.25
  Hydrophobic surface: 410.132  Hydrophilic surface: 181.16
 
 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


MMs00466501
AURORAFEINCHEMIE-ZINC04073641