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IBS-ZINC02123254

 MMsINC code: MMs01790701
Type: Neutral
Formula: C15H26N2O2
SMILES:   OC(=O)CCCC1NCC2C3N(CCCC13)CCC2
InChI:   InChI=1/C15H26N2O2/c18-14(19)7-1-6-13-12-5-3-9-17-8-2-4-11(10-16-13)15(12)17/h11-13,15-16H,1-10H2,(H,18,19)/t11-,12+,13+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=40.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.385 g/mol  logS: -0.94293  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139785  Sterimol/B1: 2.45263  Sterimol/B2: 3.47844  Sterimol/B3: 4.44557
  Sterimol/B4: 6.68612  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 493.397  Positive charged surface: 401.209  Negative charged surface: 92.1878  Volume: 271.625
  Hydrophobic surface: 372.905  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01790702
IBS-ZINC02123254