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ASINEX-ZINC04724352

 MMsINC code: MMs00365893
Type: Neutral
Formula: C25H23NO5
SMILES:   O=C1N(c2ccccc2C(OC(C(=O)c2ccccc2)C)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C25H23NO5/c1-14(22(27)15-7-3-2-4-8-15)31-25(30)18-9-5-6-10-19(18)26-23(28)20-16-11-12-17(13-16)21(20)24(26)29/h2-10,14,16-17,20-21H,11-13H2,1H3/t14-,16-,17+,20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.33428  SlogP: 3.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680693  Sterimol/B1: 1.98278  Sterimol/B2: 5.55498  Sterimol/B3: 6.06711
  Sterimol/B4: 6.77224  Sterimol/L: 17.4155 
 
 Surface and Volume Properties
  Accessible surface: 661.903  Positive charged surface: 379.301  Negative charged surface: 282.602  Volume: 390
  Hydrophobic surface: 544.331  Hydrophilic surface: 117.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.