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PUBCHEM-ZINC05495671

 MMsINC code: MMs03286405
Type: Neutral
Formula: C16H21N3O4
SMILES:   O1c2cc(C(=O)C)c(NC(=O)CN3CCN(CC3)C)cc2OC1
InChI:   InChI=1/C16H21N3O4/c1-11(20)12-7-14-15(23-10-22-14)8-13(12)17-16(21)9-19-5-3-18(2)4-6-19/h7-8H,3-6,9-10H2,1-2H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.361 g/mol  logS: -1.79896  SlogP: 0.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324914  Sterimol/B1: 2.56036  Sterimol/B2: 2.68221  Sterimol/B3: 3.67556
  Sterimol/B4: 8.78856  Sterimol/L: 15.9645 
 
 Surface and Volume Properties
  Accessible surface: 559.028  Positive charged surface: 446.997  Negative charged surface: 112.031  Volume: 301.75
  Hydrophobic surface: 438.985  Hydrophilic surface: 120.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03286406
PUBCHEM-ZINC05495671