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ASINEX-ZINC04113733

 MMsINC code: MMs00304538
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCOC(C)C)=O
InChI:   InChI=1/C18H24N2O5/c1-11(2)24-8-9-25-17(21)15-12(3)19-18(22)20-16(15)13-6-5-7-14(10-13)23-4/h5-7,10-11,16H,8-9H2,1-4H3,(H2,19,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.365  SlogP: 2.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16234  Sterimol/B1: 2.47807  Sterimol/B2: 2.88072  Sterimol/B3: 5.11298
  Sterimol/B4: 8.10531  Sterimol/L: 14.5099 
 
 Surface and Volume Properties
  Accessible surface: 583.888  Positive charged surface: 408.755  Negative charged surface: 175.132  Volume: 332.625
  Hydrophobic surface: 422.113  Hydrophilic surface: 161.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.