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CHEMSTAR-ZINC04082179

 MMsINC code: MMs01100596
Type: Ionized
Formula: C24H20N3O5-
SMILES:   O=C/1N(N=C(C)\C\1=C/c1c2c(n(c1)CC(OCC)=O)cccc2)c1cc(ccc1)C(=
O)[O-]
InChI:   InChI=1/C24H21N3O5/c1-3-32-22(28)14-26-13-17(19-9-4-5-10-21(19)26)12-20-15(2)25-27(23(20)29)18-8-6-7-16(11-18)24(30)31/h4-13H,3,14H2,1-2H3,(H,30,31)/p-1/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.44 g/mol  logS: -5.60767  SlogP: 2.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601192  Sterimol/B1: 2.36285  Sterimol/B2: 4.00875  Sterimol/B3: 4.68482
  Sterimol/B4: 8.67181  Sterimol/L: 22.0565 
 
 Surface and Volume Properties
  Accessible surface: 721.586  Positive charged surface: 406.603  Negative charged surface: 312.675  Volume: 400.5
  Hydrophobic surface: 515.269  Hydrophilic surface: 206.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01100595
CHEMSTAR-ZINC04082179