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NCID-ZINC02022373

 MMsINC code: MMs02377752
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)CCC
InChI:   InChI=1/C16H26N2O2/c1-2-12-20-14-16(19)13-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,16,19H,2,8-14H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=136.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.8281  SlogP: 1.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273604  Sterimol/B1: 3.38705  Sterimol/B2: 3.44514  Sterimol/B3: 3.7644
  Sterimol/B4: 4.87155  Sterimol/L: 19.6749 
 
 Surface and Volume Properties
  Accessible surface: 577.257  Positive charged surface: 440.272  Negative charged surface: 136.985  Volume: 294
  Hydrophobic surface: 492.748  Hydrophilic surface: 84.509
 
 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


MMs02377753
NCID-ZINC02022373