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IFLAB-ZINC05300128

 MMsINC code: MMs02090658
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1ccccc1C(=O)N)CC
InChI:   InChI=1/C23H21N3O5/c1-3-31-23(30)17-13(2)25-19(18(17)14-9-5-4-6-10-14)20(27)22(29)26-16-12-8-7-11-15(16)21(24)28/h4-12,25H,3H2,1-2H3,(H2,24,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.98319  SlogP: 3.08712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417367  Sterimol/B1: 2.27638  Sterimol/B2: 4.43792  Sterimol/B3: 4.88042
  Sterimol/B4: 7.80862  Sterimol/L: 18.9263 
 
 Surface and Volume Properties
  Accessible surface: 696.07  Positive charged surface: 418.792  Negative charged surface: 277.279  Volume: 388.75
  Hydrophobic surface: 479.079  Hydrophilic surface: 216.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.