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IBS-ZINC05451195

 MMsINC code: MMs01947946
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C22H28N4O4/c1-28-17-12-15(13-18(29-2)20(17)30-3)4-5-19(27)26-10-7-22(8-11-26)21-16(6-9-25-22)23-14-24-21/h4-5,12-14,25H,6-11H2,1-3H3,(H,23,24)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.26313  SlogP: 2.42377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527245  Sterimol/B1: 2.18383  Sterimol/B2: 4.41235  Sterimol/B3: 4.51714
  Sterimol/B4: 8.25313  Sterimol/L: 18.9069 
 
 Surface and Volume Properties
  Accessible surface: 705.272  Positive charged surface: 582.585  Negative charged surface: 122.686  Volume: 394.5
  Hydrophobic surface: 597.152  Hydrophilic surface: 108.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01947947
IBS-ZINC05451195