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ASINEX-ZINC05027668

 MMsINC code: MMs00439241
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CCCC)c1cc(C)c(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C24H28N2O5/c1-4-5-12-31-18-8-9-19(16(2)14-18)22(27)20-21(17-7-6-10-25-15-17)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.3156  SlogP: 3.73252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431769  Sterimol/B1: 3.75526  Sterimol/B2: 3.93824  Sterimol/B3: 6.04614
  Sterimol/B4: 7.10673  Sterimol/L: 18.7871 
 
 Surface and Volume Properties
  Accessible surface: 722.933  Positive charged surface: 523.318  Negative charged surface: 199.615  Volume: 413.375
  Hydrophobic surface: 595.98  Hydrophilic surface: 126.953
 
 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:


MMs00439238
ASINEX-ZINC05027668