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ENAMINE-ZINC02632822

 MMsINC code: MMs01263440
Type: Neutral
Formula: C16H31N3O
SMILES:   O=C(NCC1CCCCC1)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C16H31N3O/c1-18-10-8-15(9-11-18)19(2)13-16(20)17-12-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=50.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.444 g/mol  logS: -2.28564  SlogP: 1.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452333  Sterimol/B1: 2.68643  Sterimol/B2: 3.48884  Sterimol/B3: 4.21792
  Sterimol/B4: 5.79761  Sterimol/L: 18.4397 
 
 Surface and Volume Properties
  Accessible surface: 574.216  Positive charged surface: 505.468  Negative charged surface: 68.7484  Volume: 307.75
  Hydrophobic surface: 534.141  Hydrophilic surface: 40.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01263441
ENAMINE-ZINC02632822