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IBS-ZINC01480935

 MMsINC code: MMs01771016
Type: Tautomer
Formula: C23H19N3O5
SMILES:   O(C)c1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1)c1ncccn
1
InChI:   InChI=1/C23H19N3O5/c1-30-16-8-4-14(5-9-16)19-18(20(27)15-6-10-17(31-2)11-7-15)21(28)22(29)26(19)23-24-12-3-13-25-23/h3-13,19,27H,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.29182  SlogP: 3.2156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257952  Sterimol/B1: 2.50026  Sterimol/B2: 3.34861  Sterimol/B3: 6.22114
  Sterimol/B4: 9.86998  Sterimol/L: 16.1524 
 
 Surface and Volume Properties
  Accessible surface: 636.99  Positive charged surface: 454.564  Negative charged surface: 182.426  Volume: 380.75
  Hydrophobic surface: 485.771  Hydrophilic surface: 151.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs01771013
IBS-ZINC01480935