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IBS-ZINC04888998

 MMsINC code: MMs01905073
Type: Neutral
Formula: C19H17N3O4
SMILES:   O1c2c(OCC1C(=O)N\N=C/1\c3c(N(CC)C\1=O)cccc3)cccc2
InChI:   InChI=1/C19H17N3O4/c1-2-22-13-8-4-3-7-12(13)17(19(22)24)20-21-18(23)16-11-25-14-9-5-6-10-15(14)26-16/h3-10,16H,2,11H2,1H3,(H,21,23)/b20-17+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -4.68514  SlogP: 1.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250583  Sterimol/B1: 2.2132  Sterimol/B2: 3.19164  Sterimol/B3: 4.10959
  Sterimol/B4: 6.67867  Sterimol/L: 18.9708 
 
 Surface and Volume Properties
  Accessible surface: 599.329  Positive charged surface: 350.805  Negative charged surface: 248.524  Volume: 320.625
  Hydrophobic surface: 454.516  Hydrophilic surface: 144.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.