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ENAMINE-ZINC02645942

 MMsINC code: MMs01272146
Type: Neutral
Formula: C19H19N3O4
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)CCCNC(=O)c1ccccc1
InChI:   InChI=1/C19H19N3O4/c23-17(11-6-12-20-18(24)14-7-2-1-3-8-14)22-21-13-15-9-4-5-10-16(15)19(25)26/h1-5,7-10,13H,6,11-12H2,(H,20,24)(H,22,23)(H,25,26)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.76381  SlogP: 2.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328431  Sterimol/B1: 2.27419  Sterimol/B2: 2.57745  Sterimol/B3: 3.81564
  Sterimol/B4: 5.749  Sterimol/L: 21.8302 
 
 Surface and Volume Properties
  Accessible surface: 660.163  Positive charged surface: 395.663  Negative charged surface: 264.5  Volume: 334.25
  Hydrophobic surface: 449.636  Hydrophilic surface: 210.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01272147
ENAMINE-ZINC02645942