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NCID-ZINC04099013

 MMsINC code: MMs02382800
Type: Neutral
Formula: C22H20N2O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cc(O)cc3)c4CC)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.04473  SlogP: 2.46037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343539  Sterimol/B1: 2.55034  Sterimol/B2: 2.67995  Sterimol/B3: 3.96399
  Sterimol/B4: 8.16018  Sterimol/L: 16.6238 
 
 Surface and Volume Properties
  Accessible surface: 608.29  Positive charged surface: 370.517  Negative charged surface: 233.441  Volume: 351.375
  Hydrophobic surface: 359.552  Hydrophilic surface: 248.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.