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PUBCHEM-ZINC00586527

 MMsINC code: MMs02710919
Type: Neutral
Formula: C21H17N3O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(N)c4OCOc4c3)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H17N3O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8,22H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.382 g/mol  logS: -4.09352  SlogP: 1.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248948  Sterimol/B1: 2.18219  Sterimol/B2: 2.42332  Sterimol/B3: 4.05005
  Sterimol/B4: 7.99809  Sterimol/L: 17.4158 
 
 Surface and Volume Properties
  Accessible surface: 604.983  Positive charged surface: 395.571  Negative charged surface: 203.977  Volume: 346.625
  Hydrophobic surface: 324.798  Hydrophilic surface: 280.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.