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ASINEX-ZINC05043850

 MMsINC code: MMs00439889
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(C(=O)CC1N1CC(CCC1)C(OCC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H25N3O5/c1-3-28-20(27)14-5-4-10-22(12-14)17-11-18(25)23(19(17)26)16-8-6-15(7-9-16)21-13(2)24/h6-9,14,17H,3-5,10-12H2,1-2H3,(H,21,24)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.05063  SlogP: 1.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696713  Sterimol/B1: 2.67967  Sterimol/B2: 4.05201  Sterimol/B3: 4.1441
  Sterimol/B4: 8.16836  Sterimol/L: 19.8253 
 
 Surface and Volume Properties
  Accessible surface: 670.05  Positive charged surface: 442.464  Negative charged surface: 227.586  Volume: 365.25
  Hydrophobic surface: 498.016  Hydrophilic surface: 172.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.