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ASINEX-ZINC04569287

 MMsINC code: MMs00352862
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCCC
InChI:   InChI=1/C17H24N2O3/c1-3-10-18-16(20)13-8-11-19(12-9-13)17(21)14-4-6-15(22-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.48581  SlogP: 2.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466189  Sterimol/B1: 3.32454  Sterimol/B2: 3.40299  Sterimol/B3: 4.07661
  Sterimol/B4: 5.62974  Sterimol/L: 19.5986 
 
 Surface and Volume Properties
  Accessible surface: 588.301  Positive charged surface: 432.515  Negative charged surface: 155.786  Volume: 306.125
  Hydrophobic surface: 482.366  Hydrophilic surface: 105.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.