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PUBCHEM-ZINC06181110

 MMsINC code: MMs03584697
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)C=1C(NC(c2c(cccc2)C=1OC)C(O)=O)C(Nc1ccncc1)=C
InChI:   InChI=1/C20H21N3O4/c1-12(22-13-8-10-21-11-9-13)16-19(27-3)18(26-2)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-11,16-17,23H,1H2,2-3H3,(H,21,22)(H,24,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -2.8167  SlogP: 2.8618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171457  Sterimol/B1: 2.39258  Sterimol/B2: 3.82456  Sterimol/B3: 4.18656
  Sterimol/B4: 7.50121  Sterimol/L: 14.9109 
 
 Surface and Volume Properties
  Accessible surface: 577.457  Positive charged surface: 408.52  Negative charged surface: 168.937  Volume: 341.5
  Hydrophobic surface: 455.029  Hydrophilic surface: 122.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.