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ASINEX-ZINC00881461

 MMsINC code: MMs00206013
Type: Neutral
Formula: C23H28N2O6
SMILES:   O1CCCC1C(=O)Nc1cc(OCC)c(NC(=O)c2ccc(OC)cc2)cc1OCC
InChI:   InChI=1/C23H28N2O6/c1-4-29-20-14-18(25-23(27)19-7-6-12-31-19)21(30-5-2)13-17(20)24-22(26)15-8-10-16(28-3)11-9-15/h8-11,13-14,19H,4-7,12H2,1-3H3,(H,24,26)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -5.05754  SlogP: 3.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251626  Sterimol/B1: 2.29564  Sterimol/B2: 2.96688  Sterimol/B3: 3.32039
  Sterimol/B4: 12.2266  Sterimol/L: 21.369 
 
 Surface and Volume Properties
  Accessible surface: 764.206  Positive charged surface: 565.383  Negative charged surface: 198.822  Volume: 410.5
  Hydrophobic surface: 627.818  Hydrophilic surface: 136.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.