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ASINEX-ZINC05014441

 MMsINC code: MMs00435704
Type: Tautomer
Formula: C24H26N2O5
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCC(O)=O)C1=O)c1ccc(N(C)C)cc
1
InChI:   InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,21,29H,4-5,14H2,1-3H3,(H,27,28)/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.34346  SlogP: 3.44302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.314294  Sterimol/B1: 2.15769  Sterimol/B2: 2.29337  Sterimol/B3: 8.30798
  Sterimol/B4: 9.49308  Sterimol/L: 15.0623 
 
 Surface and Volume Properties
  Accessible surface: 676.845  Positive charged surface: 452.005  Negative charged surface: 224.841  Volume: 404.75
  Hydrophobic surface: 469.197  Hydrophilic surface: 207.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00435702
ASINEX-ZINC05014441