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PUBCHEM-ZINC05962963

 MMsINC code: MMs03463292
Type: Neutral
Formula: C10H24N2
SMILES:   N(C(C(NC(C)C)C)C)C(C)C
InChI:   InChI=1/C10H24N2/c1-7(2)11-9(5)10(6)12-8(3)4/h7-12H,1-6H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -1.08768  SlogP: 1.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12507  Sterimol/B1: 3.12252  Sterimol/B2: 3.59944  Sterimol/B3: 3.8434
  Sterimol/B4: 4.08696  Sterimol/L: 13.2346 
 
 Surface and Volume Properties
  Accessible surface: 430.398  Positive charged surface: 310.505  Negative charged surface: 119.893  Volume: 212.25
  Hydrophobic surface: 299.854  Hydrophilic surface: 130.544
 
 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


MMs03463293
PUBCHEM-ZINC05962963