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PUBCHEM-ZINC06084095

 MMsINC code: MMs03533689
Type: Ionized
Formula: C19H20N3O5-
SMILES:   OC=1N(C2CCCCCC2)C(=O)NC(=O)C=1\C=N\c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H21N3O5/c23-16-15(11-20-13-7-5-6-12(10-13)18(25)26)17(24)22(19(27)21-16)14-8-3-1-2-4-9-14/h5-7,10-11,14,24H,1-4,8-9H2,(H,25,26)(H,21,23,27)/p-1/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -4.44733  SlogP: 1.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100306  Sterimol/B1: 2.45861  Sterimol/B2: 2.63455  Sterimol/B3: 6.26483
  Sterimol/B4: 7.1204  Sterimol/L: 17.3394 
 
 Surface and Volume Properties
  Accessible surface: 615.445  Positive charged surface: 376.287  Negative charged surface: 239.158  Volume: 335.375
  Hydrophobic surface: 386.207  Hydrophilic surface: 229.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03533688
PUBCHEM-ZINC06084095