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IBS-ZINC02263671

 MMsINC code: MMs01818228
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(O)=O)=C\C
InChI:   InChI=1/C21H19N3O5/c1-3-16(22-14-8-6-13(7-9-14)20(27)28)17-18(25)23-21(29)24(19(17)26)15-10-4-12(2)5-11-15/h3-11,17,22H,1-2H3,(H,27,28)(H,23,25,29)/b16-3+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.61499  SlogP: 2.90812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133877  Sterimol/B1: 2.12368  Sterimol/B2: 2.39706  Sterimol/B3: 6.33492
  Sterimol/B4: 8.202  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 638.859  Positive charged surface: 352.824  Negative charged surface: 286.035  Volume: 352.875
  Hydrophobic surface: 410.363  Hydrophilic surface: 228.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01818229
IBS-ZINC02263671