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ASINEX-ZINC04870505

 MMsINC code: MMs00390486
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1ccccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1C
InChI:   InChI=1/C24H28N2O5/c1-15-14-16(30-4)10-11-17(15)22(27)20-21(18-8-6-7-9-19(18)31-5)26(13-12-25(2)3)24(29)23(20)28/h6-11,14,21,27H,12-13H2,1-5H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.33517  SlogP: 3.09102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205092  Sterimol/B1: 3.48339  Sterimol/B2: 4.03022  Sterimol/B3: 5.63166
  Sterimol/B4: 7.4172  Sterimol/L: 15.318 
 
 Surface and Volume Properties
  Accessible surface: 635.679  Positive charged surface: 473.159  Negative charged surface: 162.52  Volume: 409.5
  Hydrophobic surface: 516.969  Hydrophilic surface: 118.71
 
 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: 1
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Parent related molecule:


MMs00390485
ASINEX-ZINC04870505