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OAKWOOD-ZINC01849894

 MMsINC code: MMs02543255
Type: Tautomer
Formula: C9H21N
SMILES:   N(C(C)C)(C(C)C)C(C)C
InChI:   InChI=1/C9H21N/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.274 g/mol  logS: -1.45169  SlogP: 2.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438996  Sterimol/B1: 2.52057  Sterimol/B2: 4.07958  Sterimol/B3: 4.64187
  Sterimol/B4: 4.98406  Sterimol/L: 9.33024 
 
 Surface and Volume Properties
  Accessible surface: 350.088  Positive charged surface: 246.142  Negative charged surface: 103.946  Volume: 179.625
  Hydrophobic surface: 246.142  Hydrophilic surface: 103.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02543254
OAKWOOD-ZINC01849894