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PUBCHEM-ZINC05962962

 MMsINC code: MMs03463290
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3011 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: 0.0924196  Sterimol/B1: 2.19989  Sterimol/B2: 3.42986  Sterimol/B3: 3.87533
  Sterimol/B4: 4.24066  Sterimol/L: 12.8639 
 
 Surface and Volume Properties
  Accessible surface: 422.501  Positive charged surface: 309.074  Negative charged surface: 113.428  Volume: 215
  Hydrophobic surface: 287.716  Hydrophilic surface: 134.785
 
 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


MMs03463291
PUBCHEM-ZINC05962962