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ASINEX-ZINC04190150

 MMsINC code: MMs00316651
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C(C)C)CC(O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H26N2O2/c1-14(2)20-13-16(19)12-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,14,16,19H,8-13H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=142.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.95354  SlogP: 1.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381451  Sterimol/B1: 2.52549  Sterimol/B2: 3.46041  Sterimol/B3: 4.29397
  Sterimol/B4: 4.82152  Sterimol/L: 18.443 
 
 Surface and Volume Properties
  Accessible surface: 567.416  Positive charged surface: 416.572  Negative charged surface: 150.844  Volume: 295.625
  Hydrophobic surface: 467.377  Hydrophilic surface: 100.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00316652
ASINEX-ZINC04190150