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ASINEX-ZINC04797351

 MMsINC code: MMs00371189
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C20H17N3O5/c1-11-4-3-5-14(8-11)23-18(25)15(17(24)22-20(23)28)10-21-16-9-13(19(26)27)7-6-12(16)2/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.98286  SlogP: 1.24574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273034  Sterimol/B1: 2.71882  Sterimol/B2: 3.87628  Sterimol/B3: 4.63289
  Sterimol/B4: 6.16016  Sterimol/L: 18.902 
 
 Surface and Volume Properties
  Accessible surface: 623.917  Positive charged surface: 320.432  Negative charged surface: 303.485  Volume: 340.375
  Hydrophobic surface: 400.561  Hydrophilic surface: 223.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00371188
ASINEX-ZINC04797351