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IBS-ZINC02126085

 MMsINC code: MMs01791468
Type: Neutral
Formula: C16H28N2O2
SMILES:   OC(=O)C1CC(CN2C1CCCC2)C1N(CCCC1)C
InChI:   InChI=1/C16H28N2O2/c1-17-8-4-2-6-14(17)12-10-13(16(19)20)15-7-3-5-9-18(15)11-12/h12-15H,2-11H2,1H3,(H,19,20)/t12-,13+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=137.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.412 g/mol  logS: -1.07388  SlogP: 2.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234434  Sterimol/B1: 2.96712  Sterimol/B2: 3.51156  Sterimol/B3: 4.59178
  Sterimol/B4: 6.32722  Sterimol/L: 12.2967 
 
 Surface and Volume Properties
  Accessible surface: 463.904  Positive charged surface: 392.747  Negative charged surface: 71.1574  Volume: 280.125
  Hydrophobic surface: 417.232  Hydrophilic surface: 46.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01791469
IBS-ZINC02126085