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IBS-ZINC02195251

 MMsINC code: MMs01798641
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(c2ccccc2C)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(O)=O)=C\C
InChI:   InChI=1/C21H19N3O5/c1-3-15(22-14-9-6-8-13(11-14)20(27)28)17-18(25)23-21(29)24(19(17)26)16-10-5-4-7-12(16)2/h3-11,17,22H,1-2H3,(H,27,28)(H,23,25,29)/b15-3+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.30154  SlogP: 2.90812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079723  Sterimol/B1: 2.1548  Sterimol/B2: 2.17148  Sterimol/B3: 6.11466
  Sterimol/B4: 8.25206  Sterimol/L: 17.4812 
 
 Surface and Volume Properties
  Accessible surface: 622.206  Positive charged surface: 331.57  Negative charged surface: 290.636  Volume: 354.25
  Hydrophobic surface: 402.682  Hydrophilic surface: 219.524
 
 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


MMs01798642
IBS-ZINC02195251