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CHEMDIV-ZINC05028527

 MMsINC code: MMs00980057
Type: Neutral
Formula: C18H24N2O4
SMILES:   o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)NCCOC
InChI:   InChI=1/C18H24N2O4/c1-3-23-16-9-7-14(8-10-16)17-13-15(20-24-17)5-4-6-18(21)19-11-12-22-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -3.39085  SlogP: 2.82557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212888  Sterimol/B1: 2.92563  Sterimol/B2: 3.18663  Sterimol/B3: 4.43035
  Sterimol/B4: 5.66586  Sterimol/L: 23.4501 
 
 Surface and Volume Properties
  Accessible surface: 670.61  Positive charged surface: 489.665  Negative charged surface: 180.945  Volume: 333.125
  Hydrophobic surface: 564.901  Hydrophilic surface: 105.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.