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IBS-ZINC05034728

 MMsINC code: MMs01916874
Type: Ionized
Formula: C22H19N2O5-
SMILES:   O=C\1N(c2ccc(cc2)C(CC)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C22H20N2O5/c1-3-13(2)15-8-10-17(11-9-15)24-20(26)18(19(25)23-22(24)29)12-14-4-6-16(7-5-14)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,29)/p-1/b18-12-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -6.7784  SlogP: 2.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509418  Sterimol/B1: 2.50497  Sterimol/B2: 4.87589  Sterimol/B3: 5.31631
  Sterimol/B4: 7.92561  Sterimol/L: 16.736 
 
 Surface and Volume Properties
  Accessible surface: 645.567  Positive charged surface: 355.773  Negative charged surface: 289.794  Volume: 364.625
  Hydrophobic surface: 386.93  Hydrophilic surface: 258.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01916873
IBS-ZINC05034728