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OAKWOOD-ZINC04290681

 MMsINC code: MMs02551283
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CC)C)CCNCCC
InChI:   InChI=1/C9H22N2/c1-4-6-10-7-8-11-9(3)5-2/h9-11H,4-8H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=3.82844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.50959  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451692  Sterimol/B1: 2.73701  Sterimol/B2: 3.16282  Sterimol/B3: 3.622
  Sterimol/B4: 4.34927  Sterimol/L: 14.5173 
 
 Surface and Volume Properties
  Accessible surface: 432.738  Positive charged surface: 348.199  Negative charged surface: 84.5387  Volume: 196.5
  Hydrophobic surface: 340.704  Hydrophilic surface: 92.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02551284
OAKWOOD-ZINC04290681