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PUBCHEM-ZINC02001546

 MMsINC code: MMs02843718
Type: Neutral
Formula: C12H28N2
SMILES:   N(C(CCC)C)CCNC(CCC)C
InChI:   InChI=1/C12H28N2/c1-5-7-11(3)13-9-10-14-12(4)8-6-2/h11-14H,5-10H2,1-4H3/t11-,12+

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Potential Energy
Epot(MMFF94)=5.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.86724  SlogP: 2.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421198  Sterimol/B1: 2.74528  Sterimol/B2: 3.01652  Sterimol/B3: 3.14997
  Sterimol/B4: 6.04594  Sterimol/L: 16.0078 
 
 Surface and Volume Properties
  Accessible surface: 513.839  Positive charged surface: 409.545  Negative charged surface: 104.294  Volume: 251.125
  Hydrophobic surface: 401.59  Hydrophilic surface: 112.249
 
 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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Ions/Tautomers related molecules


MMs02843719
PUBCHEM-ZINC02001546