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IBS-ZINC05489462

 MMsINC code: MMs01953553
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1cc(C(OC)=O)c(N\C=C(\C(=O)NCCc2ccccc2)/C#N)cc1OC
InChI:   InChI=1/C22H23N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)25-14-16(13-23)21(26)24-10-9-15-7-5-4-6-8-15/h4-8,11-12,14,25H,9-10H2,1-3H3,(H,24,26)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.3253  SlogP: 2.66865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202798  Sterimol/B1: 3.61176  Sterimol/B2: 3.74385  Sterimol/B3: 5.1936
  Sterimol/B4: 7.64027  Sterimol/L: 21.6826 
 
 Surface and Volume Properties
  Accessible surface: 730.604  Positive charged surface: 507.079  Negative charged surface: 223.525  Volume: 392.375
  Hydrophobic surface: 576.856  Hydrophilic surface: 153.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.