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CHEMBRIDGE-ZINC02709936

MMsINC code: MMs00713832

Type: Neutral
Formula: C18H30N2O3
SMILES:   O(CCOCC(O)CN1CCN(CC1)C)c1c(cccc1C)C
InChI:   InChI=1/C18H30N2O3/c1-15-5-4-6-16(2)18(15)23-12-11-22-14-17(21)13-20-9-7-19(3)8-10-20/h4-6,17,21H,7-14H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -1.64092  SlogP: 1.30714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494209  Sterimol/B1: 2.60825  Sterimol/B2: 2.79369  Sterimol/B3: 5.27559
  Sterimol/B4: 6.47051  Sterimol/L: 19.0687 
 
 Surface and Volume Properties
  Accessible surface: 642.47  Positive charged surface: 517.885  Negative charged surface: 124.585  Volume: 340.5
  Hydrophobic surface: 592.767  Hydrophilic surface: 49.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00713833
CHEMBRIDGE-ZINC02709936