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CHEMBRIDGE-ZINC02489870

 MMsINC code: MMs00710720
Type: Neutral
Formula: C14H30N2
SMILES:   N(CC(CCC=C(C)C)C)(CCN(C)C)C
InChI:   InChI=1/C14H30N2/c1-13(2)8-7-9-14(3)12-16(6)11-10-15(4)5/h8,14H,7,9-12H2,1-6H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.97093  SlogP: 2.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620336  Sterimol/B1: 1.99174  Sterimol/B2: 3.09493  Sterimol/B3: 3.73797
  Sterimol/B4: 5.64757  Sterimol/L: 17.7021 
 
 Surface and Volume Properties
  Accessible surface: 543.272  Positive charged surface: 459.296  Negative charged surface: 83.9767  Volume: 279.25
  Hydrophobic surface: 508.076  Hydrophilic surface: 35.196
 
 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


MMs00710722
CHEMBRIDGE-ZINC02489870


MMs00710721
CHEMBRIDGE-ZINC02489870