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PUBCHEM-ZINC06380457

 MMsINC code: MMs03694364
Type: Neutral
Formula: C8H20N2
SMILES:   N(C(C)C)CCNCCC
InChI:   InChI=1/C8H20N2/c1-4-5-9-6-7-10-8(2)3/h8-10H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.25902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.30782  SlogP: 0.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521954  Sterimol/B1: 2.6805  Sterimol/B2: 3.17771  Sterimol/B3: 3.41565
  Sterimol/B4: 3.59423  Sterimol/L: 14.4458 
 
 Surface and Volume Properties
  Accessible surface: 411.263  Positive charged surface: 330.597  Negative charged surface: 80.6665  Volume: 180.125
  Hydrophobic surface: 310.698  Hydrophilic surface: 100.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03694365
PUBCHEM-ZINC06380457