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PUBCHEM-ZINC05591359

 MMsINC code: MMs03315916
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N1CCN(CC1)C)C(CCC)C
InChI:   InChI=1/C11H22N2O/c1-4-5-10(2)11(14)13-8-6-12(3)7-9-13/h10H,4-9H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -1.14519  SlogP: 1.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11545  Sterimol/B1: 2.15063  Sterimol/B2: 2.5377  Sterimol/B3: 4.23289
  Sterimol/B4: 6.65567  Sterimol/L: 12.3571 
 
 Surface and Volume Properties
  Accessible surface: 434.692  Positive charged surface: 362.561  Negative charged surface: 72.1309  Volume: 222.5
  Hydrophobic surface: 364.227  Hydrophilic surface: 70.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03315917
PUBCHEM-ZINC05591359