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PUBCHEM-ZINC06133949

 MMsINC code: MMs03554088
Type: Neutral
Formula: C18H32N2O
SMILES:   O=C(NCCC(C)C)C1CCN(CC1)CC1CCC=CC1
InChI:   InChI=1/C18H32N2O/c1-15(2)8-11-19-18(21)17-9-12-20(13-10-17)14-16-6-4-3-5-7-16/h3-4,15-17H,5-14H2,1-2H3,(H,19,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.467 g/mol  logS: -2.53933  SlogP: 3.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561816  Sterimol/B1: 2.51677  Sterimol/B2: 3.43628  Sterimol/B3: 4.71234
  Sterimol/B4: 6.11271  Sterimol/L: 18.718 
 
 Surface and Volume Properties
  Accessible surface: 602.478  Positive charged surface: 473.767  Negative charged surface: 128.711  Volume: 325.5
  Hydrophobic surface: 494.075  Hydrophilic surface: 108.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03554089
PUBCHEM-ZINC06133949