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OAKWOOD-ZINC02549441

 MMsINC code: MMs02545754
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(C)C)(C(C)C)CC(N)C
InChI:   InChI=1/C9H22N2/c1-7(2)11(8(3)4)6-9(5)10/h7-9H,6,10H2,1-5H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.81584  SlogP: 1.4524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274211  Sterimol/B1: 2.40828  Sterimol/B2: 2.49735  Sterimol/B3: 4.07509
  Sterimol/B4: 6.43421  Sterimol/L: 10.7972 
 
 Surface and Volume Properties
  Accessible surface: 379.881  Positive charged surface: 277.531  Negative charged surface: 102.35  Volume: 191.875
  Hydrophobic surface: 243.439  Hydrophilic surface: 136.442
 
 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


MMs02545755
OAKWOOD-ZINC02549441