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PUBCHEM-ZINC05625024

 MMsINC code: MMs03327578
Type: Neutral
Formula: C19H35N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC(C)C)NC1CCCCC1
InChI:   InChI=1/C19H35N3O/c1-14(2)13-22-17-9-6-10-18(22)12-16(11-17)21-19(23)20-15-7-4-3-5-8-15/h14-18H,3-13H2,1-2H3,(H2,20,21,23)/t16-,17-,18+

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Potential Energy
Epot(MMFF94)=7.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.509 g/mol  logS: -3.01064  SlogP: 3.6598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062605  Sterimol/B1: 2.40082  Sterimol/B2: 3.27257  Sterimol/B3: 4.47123
  Sterimol/B4: 7.27868  Sterimol/L: 18.444 
 
 Surface and Volume Properties
  Accessible surface: 615.423  Positive charged surface: 491.461  Negative charged surface: 123.962  Volume: 346.625
  Hydrophobic surface: 519.983  Hydrophilic surface: 95.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03327579
PUBCHEM-ZINC05625024