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ENAMINE-ZINC04801763

 MMsINC code: MMs01551849
Type: Neutral
Formula: C5H11N
SMILES:   NC(C)C1CC1
InChI:   InChI=1/C5H11N/c1-4(6)5-2-3-5/h4-5H,2-3,6H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.01575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.23782  SlogP: 0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203243  Sterimol/B1: 2.48285  Sterimol/B2: 2.8036  Sterimol/B3: 3.1108
  Sterimol/B4: 4.34825  Sterimol/L: 8.24135 
 
 Surface and Volume Properties
  Accessible surface: 271.897  Positive charged surface: 200.039  Negative charged surface: 71.8575  Volume: 107.875
  Hydrophobic surface: 161.011  Hydrophilic surface: 110.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01551850
ENAMINE-ZINC04801763