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PUBCHEM-ZINC05898833

 MMsINC code: MMs03434988
Type: Neutral
Formula: C20H20N3O4+
SMILES:   Oc1cc(ccc1O)C1[n+]2c3c([nH]c2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C20H19N3O4/c1-3-27-19(26)17-11(2)21-20-22-13-6-4-5-7-14(13)23(20)18(17)12-8-9-15(24)16(25)10-12/h4-10,17-18H,2-3H2,1H3,(H3,21,22,24,25)/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -4.31888  SlogP: 2.67  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247953  Sterimol/B1: 3.09723  Sterimol/B2: 4.99077  Sterimol/B3: 5.39854
  Sterimol/B4: 7.72848  Sterimol/L: 14.7077 
 
 Surface and Volume Properties
  Accessible surface: 608.213  Positive charged surface: 407.309  Negative charged surface: 200.904  Volume: 340.375
  Hydrophobic surface: 377.947  Hydrophilic surface: 230.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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: no related molecules available.