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PUBCHEM-ZINC02001872

 MMsINC code: MMs02843908
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(N(C(=O)C)C)cc1
InChI:   InChI=1/C15H24N2O3/c1-11(2)16-9-14(19)10-20-15-7-5-13(6-8-15)17(4)12(3)18/h5-8,11,14,16,19H,9-10H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.75754  SlogP: 1.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298936  Sterimol/B1: 2.62491  Sterimol/B2: 3.6917  Sterimol/B3: 3.72158
  Sterimol/B4: 4.23028  Sterimol/L: 18.7061 
 
 Surface and Volume Properties
  Accessible surface: 579.043  Positive charged surface: 409.813  Negative charged surface: 169.23  Volume: 290
  Hydrophobic surface: 441.803  Hydrophilic surface: 137.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02843909
PUBCHEM-ZINC02001872