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ASINEX-ZINC04966881

 MMsINC code: MMs00415697
Type: Neutral
Formula: C20H24N2O5
SMILES:   O=C1N(CC(OC(CC)C(=O)NC2CCCCC2)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C20H24N2O5/c1-2-16(18(24)21-13-8-4-3-5-9-13)27-17(23)12-22-19(25)14-10-6-7-11-15(14)20(22)26/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.51559  SlogP: 2.0533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400004  Sterimol/B1: 2.56791  Sterimol/B2: 2.69098  Sterimol/B3: 4.55464
  Sterimol/B4: 7.46688  Sterimol/L: 19.9237 
 
 Surface and Volume Properties
  Accessible surface: 647.068  Positive charged surface: 421.502  Negative charged surface: 225.566  Volume: 354.5
  Hydrophobic surface: 491.095  Hydrophilic surface: 155.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.