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IFLAB-ZINC04033969

 MMsINC code: MMs02009005
Type: Tautomer
Formula: C21H20N2O3
SMILES:   O(C(=O)C)c1ccc2c(cccc2)c1\C=C/1\N=C2N(CCCCC2)C\1=O
InChI:   InChI=1/C21H20N2O3/c1-14(24)26-19-11-10-15-7-4-5-8-16(15)17(19)13-18-21(25)23-12-6-2-3-9-20(23)22-18/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.49478  SlogP: 3.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114043  Sterimol/B1: 2.16254  Sterimol/B2: 2.4317  Sterimol/B3: 5.68043
  Sterimol/B4: 7.83542  Sterimol/L: 15.8104 
 
 Surface and Volume Properties
  Accessible surface: 573.765  Positive charged surface: 348.429  Negative charged surface: 214.264  Volume: 334.75
  Hydrophobic surface: 499.467  Hydrophilic surface: 74.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02009003
IFLAB-ZINC04033969