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NCID-ZINC01662278

 MMsINC code: MMs02299091
Type: Tautomer
Formula: C9H22N2
SMILES:   N(C(C(CC)CN)CCC)C
InChI:   InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -1.0118  SlogP: 1.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143552  Sterimol/B1: 2.69854  Sterimol/B2: 3.32183  Sterimol/B3: 4.1969
  Sterimol/B4: 5.29373  Sterimol/L: 12.1882 
 
 Surface and Volume Properties
  Accessible surface: 392.326  Positive charged surface: 328.462  Negative charged surface: 63.8639  Volume: 193.625
  Hydrophobic surface: 276.721  Hydrophilic surface: 115.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02299090
NCID-ZINC01662278