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IBS-ZINC05349151

 MMsINC code: MMs01943435
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(CC(=O)NCc2cccnc2)C1=O
InChI:   InChI=1/C25H26N2O4/c1-14-17-9-19-20(25(3,4)5)13-30-22(19)15(2)23(17)31-24(29)18(14)10-21(28)27-12-16-7-6-8-26-11-16/h6-9,11,13H,10,12H2,1-5H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.98717  SlogP: 5.09912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365814  Sterimol/B1: 2.42374  Sterimol/B2: 3.91118  Sterimol/B3: 4.68427
  Sterimol/B4: 7.22502  Sterimol/L: 20.5776 
 
 Surface and Volume Properties
  Accessible surface: 705.937  Positive charged surface: 458.274  Negative charged surface: 243.997  Volume: 408.125
  Hydrophobic surface: 540.48  Hydrophilic surface: 165.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.