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ACROSORGANICS-ZINC02040173

 MMsINC code: MMs00012670
Type: Tautomer
Formula: C6H15N
SMILES:   N(CCCC)(C)C
InChI:   InChI=1/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.08487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -0.53263  SlogP: 1.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884276  Sterimol/B1: 2.7257  Sterimol/B2: 3.02731  Sterimol/B3: 3.26483
  Sterimol/B4: 3.46035  Sterimol/L: 10.8494 
 
 Surface and Volume Properties
  Accessible surface: 317.794  Positive charged surface: 282.76  Negative charged surface: 35.0338  Volume: 133.625
  Hydrophobic surface: 291.712  Hydrophilic surface: 26.082
 
 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:


MMs00012669
ACROSORGANICS-ZINC02040173