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PUBCHEM-ZINC03155987

 MMsINC code: MMs03002456
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CC(OCCN(C)C)=O)c1cccnc1C(C)(C)C
InChI:   InChI=1/C15H24N2O3/c1-15(2,3)14-12(7-6-8-16-14)20-11-13(18)19-10-9-17(4)5/h6-8H,9-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.40188  SlogP: 1.8627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577622  Sterimol/B1: 2.51953  Sterimol/B2: 2.56564  Sterimol/B3: 4.78712
  Sterimol/B4: 7.37905  Sterimol/L: 15.8757 
 
 Surface and Volume Properties
  Accessible surface: 564.133  Positive charged surface: 456.453  Negative charged surface: 107.68  Volume: 292.5
  Hydrophobic surface: 477.543  Hydrophilic surface: 86.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03002457
PUBCHEM-ZINC03155987