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NCID-ZINC01702719

 MMsINC code: MMs02331976
Type: Neutral
Formula: C15H16N2O3
SMILES:   O(CC)c1nc(OCC)ncc1C(=O)c1ccccc1
InChI:   InChI=1/C15H16N2O3/c1-3-19-14-12(10-16-15(17-14)20-4-2)13(18)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -4.02873  SlogP: 2.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109577  Sterimol/B1: 2.4437  Sterimol/B2: 4.32659  Sterimol/B3: 4.42297
  Sterimol/B4: 8.01143  Sterimol/L: 15.552 
 
 Surface and Volume Properties
  Accessible surface: 535.53  Positive charged surface: 363.388  Negative charged surface: 172.142  Volume: 266.375
  Hydrophobic surface: 416.014  Hydrophilic surface: 119.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.