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ALFAAESAR-ZINC01641026

 MMsINC code: MMs00021582
Type: Neutral
Formula: C6H15N
SMILES:   NC(CCCC)C
InChI:   InChI=1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.83618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.16853  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884478  Sterimol/B1: 2.72254  Sterimol/B2: 2.91842  Sterimol/B3: 3.24654
  Sterimol/B4: 3.26891  Sterimol/L: 10.9786 
 
 Surface and Volume Properties
  Accessible surface: 317.397  Positive charged surface: 249.793  Negative charged surface: 67.6044  Volume: 129.625
  Hydrophobic surface: 221.786  Hydrophilic surface: 95.611
 
 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


MMs00021583
ALFAAESAR-ZINC01641026