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CHEMBRIDGE-ZINC03683516

 MMsINC code: MMs00754325
Type: Neutral
Formula: C16H31N3O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)C1CCN(CC1)C
InChI:   InChI=1/C16H31N3O/c1-4-18(5-2)16(20)14-7-6-10-19(13-14)15-8-11-17(3)12-9-15/h14-15H,4-13H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.444 g/mol  logS: -0.96856  SlogP: 1.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552378  Sterimol/B1: 2.20563  Sterimol/B2: 3.15406  Sterimol/B3: 3.60107
  Sterimol/B4: 8.10762  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 550.477  Positive charged surface: 461.889  Negative charged surface: 88.5882  Volume: 308.125
  Hydrophobic surface: 481.834  Hydrophilic surface: 68.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00754326
CHEMBRIDGE-ZINC03683516