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OAKWOOD-ZINC04290708

 MMsINC code: MMs02551329
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(C)(C)C)CCNCCC
InChI:   InChI=1/C9H22N2/c1-5-6-10-7-8-11-9(2,3)4/h10-11H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.63503  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07039  Sterimol/B1: 3.26374  Sterimol/B2: 3.37119  Sterimol/B3: 3.50859
  Sterimol/B4: 3.52855  Sterimol/L: 14.5087 
 
 Surface and Volume Properties
  Accessible surface: 424.212  Positive charged surface: 333.31  Negative charged surface: 90.9019  Volume: 196.125
  Hydrophobic surface: 313.837  Hydrophilic surface: 110.375
 
 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


MMs02551330
OAKWOOD-ZINC04290708