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MAYBRIDGE-ZINC02160881

 MMsINC code: MMs02159252
Type: Neutral
Formula: C18H24N2O5
SMILES:   O1CCN(CC1)c1ccc(NC=C(C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C18H24N2O5/c1-3-24-17(21)16(18(22)25-4-2)13-19-14-5-7-15(8-6-14)20-9-11-23-12-10-20/h5-8,13,19H,3-4,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.15315  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140219  Sterimol/B1: 2.50124  Sterimol/B2: 2.75728  Sterimol/B3: 3.0825
  Sterimol/B4: 7.16088  Sterimol/L: 18.528 
 
 Surface and Volume Properties
  Accessible surface: 634.739  Positive charged surface: 459.471  Negative charged surface: 175.268  Volume: 337.5
  Hydrophobic surface: 495.339  Hydrophilic surface: 139.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.