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IBS-ZINC02129261

 MMsINC code: MMs01792259
Type: Neutral
Formula: C20H19N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N1C=Nc2c(cccc2)C1=O)C)C(O)=O
InChI:   InChI=1/C20H19N3O5/c1-12(23-11-21-16-5-3-2-4-15(16)19(23)26)18(25)22-17(20(27)28)10-13-6-8-14(24)9-7-13/h2-9,11-12,17,24H,10H2,1H3,(H,22,25)(H,27,28)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.94478  SlogP: 1.70837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111914  Sterimol/B1: 2.25588  Sterimol/B2: 4.35727  Sterimol/B3: 6.0306
  Sterimol/B4: 7.87429  Sterimol/L: 15.4946 
 
 Surface and Volume Properties
  Accessible surface: 621.948  Positive charged surface: 357.95  Negative charged surface: 263.997  Volume: 345.625
  Hydrophobic surface: 393.878  Hydrophilic surface: 228.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01792260
IBS-ZINC02129261