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ASINEX-ZINC04884959

 MMsINC code: MMs00393859
Type: Neutral
Formula: C22H30N2O5
SMILES:   O(C)c1ccccc1C1NC(C2C1C(=O)N(CC)C2=O)(CCCC)C(OCC)=O
InChI:   InChI=1/C22H30N2O5/c1-5-8-13-22(21(27)29-7-3)17-16(19(25)24(6-2)20(17)26)18(23-22)14-11-9-10-12-15(14)28-4/h9-12,16-18,23H,5-8,13H2,1-4H3/t16-,17+,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -4.0623  SlogP: 2.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329181  Sterimol/B1: 2.76746  Sterimol/B2: 5.35962  Sterimol/B3: 5.75915
  Sterimol/B4: 7.94631  Sterimol/L: 14.1359 
 
 Surface and Volume Properties
  Accessible surface: 668.337  Positive charged surface: 487.06  Negative charged surface: 181.278  Volume: 393
  Hydrophobic surface: 531.98  Hydrophilic surface: 136.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.