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NCID-ZINC01707842

 MMsINC code: MMs02335932
Type: Neutral
Formula: C16H18N2O3
SMILES:   O(CC)c1nc(OCC)ncc1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O3/c1-4-20-15-13(10-17-16(18-15)21-5-2)14(19)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -4.50265  SlogP: 2.81342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116677  Sterimol/B1: 2.36408  Sterimol/B2: 3.81622  Sterimol/B3: 4.99558
  Sterimol/B4: 7.95636  Sterimol/L: 16.2778 
 
 Surface and Volume Properties
  Accessible surface: 563.605  Positive charged surface: 387.833  Negative charged surface: 175.771  Volume: 284.25
  Hydrophobic surface: 445.448  Hydrophilic surface: 118.157
 
 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.