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OAKWOOD-ZINC04290707

 MMsINC code: MMs02551327
Type: Neutral
Formula: C8H20N2
SMILES:   N(C(C)(C)C)CCNCC
InChI:   InChI=1/C8H20N2/c1-5-9-6-7-10-8(2,3)4/h9-10H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.43326  SlogP: 0.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946591  Sterimol/B1: 3.00636  Sterimol/B2: 3.26999  Sterimol/B3: 3.61338
  Sterimol/B4: 3.73816  Sterimol/L: 13.3196 
 
 Surface and Volume Properties
  Accessible surface: 394.91  Positive charged surface: 310.326  Negative charged surface: 84.5848  Volume: 178.125
  Hydrophobic surface: 285.344  Hydrophilic surface: 109.566
 
 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


MMs02551328
OAKWOOD-ZINC04290707