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ASINEX-ZINC00881460

 MMsINC code: MMs00206012
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(CC)c1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O5/c1-6-29-20-14-19(25-23(27)16-8-10-17(28-5)11-9-16)21(30-7-2)13-18(20)24-22(26)12-15(3)4/h8-11,13-15H,6-7,12H2,1-5H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -5.60209  SlogP: 4.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345508  Sterimol/B1: 2.30339  Sterimol/B2: 2.56148  Sterimol/B3: 4.49583
  Sterimol/B4: 12.2292  Sterimol/L: 21.3948 
 
 Surface and Volume Properties
  Accessible surface: 765.269  Positive charged surface: 560.07  Negative charged surface: 205.199  Volume: 411
  Hydrophobic surface: 606.275  Hydrophilic surface: 158.994
 
 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.