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NCID-ZINC05809632

 MMsINC code: MMs02499411
Type: Neutral
Formula: C24H27N3O6
SMILES:   O1c2c(ccc(O)c2)C(=CC1=O)C\C(=N/NC(C)(C)C)\C(=O)Nc1ccc(OC)cc1
OC
InChI:   InChI=1/C24H27N3O6/c1-24(2,3)27-26-19(23(30)25-18-9-7-16(31-4)13-21(18)32-5)10-14-11-22(29)33-20-12-15(28)6-8-17(14)20/h6-9,11-13,27-28H,10H2,1-5H3,(H,25,30)/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -5.50279  SlogP: 3.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169767  Sterimol/B1: 3.50213  Sterimol/B2: 4.28359  Sterimol/B3: 5.35846
  Sterimol/B4: 9.7932  Sterimol/L: 16.9389 
 
 Surface and Volume Properties
  Accessible surface: 733.368  Positive charged surface: 506.206  Negative charged surface: 227.162  Volume: 425.625
  Hydrophobic surface: 522.245  Hydrophilic surface: 211.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.