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ASINEX-ZINC04860170

 MMsINC code: MMs00387179
Type: Neutral
Formula: C22H23N3O5
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(CCCO)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H23N3O5/c1-14-3-5-17(6-4-14)23-22(28)25(7-2-8-26)12-16-9-15-10-19-20(30-13-29-19)11-18(15)24-21(16)27/h3-6,9-11,26H,2,7-8,12-13H2,1H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.38469  SlogP: 2.97572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737619  Sterimol/B1: 2.14562  Sterimol/B2: 3.57697  Sterimol/B3: 4.61605
  Sterimol/B4: 10.8056  Sterimol/L: 19.4731 
 
 Surface and Volume Properties
  Accessible surface: 685.051  Positive charged surface: 463.472  Negative charged surface: 221.579  Volume: 378.25
  Hydrophobic surface: 498.856  Hydrophilic surface: 186.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.