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NCID-ZINC05543801

 MMsINC code: MMs02473116
Type: Tautomer
Formula: C20H21N3O4
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-12(21)9-17(24)18-15(10-16(22-18)20(26)27)14-7-8-23(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,22H,7-8,11,21H2,1H3,(H,26,27)/b12-9+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -2.77302  SlogP: 2.5406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986397  Sterimol/B1: 2.5072  Sterimol/B2: 3.88859  Sterimol/B3: 4.67737
  Sterimol/B4: 10.4287  Sterimol/L: 15.6891 
 
 Surface and Volume Properties
  Accessible surface: 636.272  Positive charged surface: 392.743  Negative charged surface: 243.529  Volume: 346.625
  Hydrophobic surface: 402.872  Hydrophilic surface: 233.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02473115
NCID-ZINC05543801