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PUBCHEM-ZINC02170609

 MMsINC code: MMs02879908
Type: Neutral
Formula: C12H28N2
SMILES:   N(CCCC)(CCCC)CCCNC
InChI:   InChI=1/C12H28N2/c1-4-6-10-14(11-7-5-2)12-8-9-13-3/h13H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.54554  SlogP: 2.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774088  Sterimol/B1: 2.26193  Sterimol/B2: 2.58059  Sterimol/B3: 3.62163
  Sterimol/B4: 10.5881  Sterimol/L: 14.0869 
 
 Surface and Volume Properties
  Accessible surface: 518.611  Positive charged surface: 444.436  Negative charged surface: 74.175  Volume: 248.5
  Hydrophobic surface: 445.363  Hydrophilic surface: 73.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02879909
PUBCHEM-ZINC02170609