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ASINEX-ZINC04854720

 MMsINC code: MMs00383595
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(CC(O)CN1CCN(CC1)CCO)c1cc(ccc1C)C
InChI:   InChI=1/C17H28N2O3/c1-14-3-4-15(2)17(11-14)22-13-16(21)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20-21H,5-10,12-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -1.60919  SlogP: 0.65304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515412  Sterimol/B1: 2.0247  Sterimol/B2: 3.38829  Sterimol/B3: 4.83546
  Sterimol/B4: 7.35291  Sterimol/L: 18.2191 
 
 Surface and Volume Properties
  Accessible surface: 611.327  Positive charged surface: 475.695  Negative charged surface: 135.633  Volume: 318.625
  Hydrophobic surface: 519.691  Hydrophilic surface: 91.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00383596
ASINEX-ZINC04854720