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CHEMBRIDGE-ZINC02875137

MMsINC code: MMs00731550

Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CCCCN(CC)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H22N2O3/c1-3-15(4-2)11-5-6-12-19-14-9-7-13(8-10-14)16(17)18/h7-10H,3-6,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -3.18134  SlogP: 3.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352642  Sterimol/B1: 2.18292  Sterimol/B2: 2.4275  Sterimol/B3: 4.48606
  Sterimol/B4: 6.31374  Sterimol/L: 17.5739 
 
 Surface and Volume Properties
  Accessible surface: 550.962  Positive charged surface: 347.559  Negative charged surface: 203.403  Volume: 271.375
  Hydrophobic surface: 415.867  Hydrophilic surface: 135.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00731551
CHEMBRIDGE-ZINC02875137