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ASINEX-ZINC04144239

 MMsINC code: MMs00310576
Type: Neutral
Formula: C17H22N2O5
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCOCCC)=O
InChI:   InChI=1/C17H22N2O5/c1-3-7-23-8-9-24-16(21)14-11(2)18-17(22)19-15(14)12-5-4-6-13(20)10-12/h4-6,10,15,20H,3,7-9H2,1-2H3,(H2,18,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.82723  SlogP: 2.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161499  Sterimol/B1: 2.92291  Sterimol/B2: 4.66224  Sterimol/B3: 5.33893
  Sterimol/B4: 5.5731  Sterimol/L: 14.8482 
 
 Surface and Volume Properties
  Accessible surface: 565.835  Positive charged surface: 389.323  Negative charged surface: 176.512  Volume: 317.125
  Hydrophobic surface: 391.923  Hydrophilic surface: 173.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.