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PUBCHEM-ZINC05220374

 MMsINC code: MMs03224893
Type: Ionized
Formula: C20H20N3O4-
SMILES:   O(C)C=1c2c(cccc2)C(N=C(C(OC)C)C=1Nc1ccncc1)C(=O)[O-]
InChI:   InChI=1/C20H21N3O4/c1-12(26-2)16-18(22-13-8-10-21-11-9-13)19(27-3)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-12,17H,1-3H3,(H,21,22)(H,24,25)/p-1/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -3.62354  SlogP: 1.8847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316433  Sterimol/B1: 2.25953  Sterimol/B2: 4.97231  Sterimol/B3: 6.20927
  Sterimol/B4: 8.74297  Sterimol/L: 14.8522 
 
 Surface and Volume Properties
  Accessible surface: 593.793  Positive charged surface: 395.413  Negative charged surface: 198.38  Volume: 350.25
  Hydrophobic surface: 450.572  Hydrophilic surface: 143.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03224892
PUBCHEM-ZINC05220374