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NCID-ZINC01654135

 MMsINC code: MMs02292973
Type: Neutral
Formula: C6H15N
SMILES:   NC(CCC)(C)C
InChI:   InChI=1/C6H15N/c1-4-5-6(2,3)7/h4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.83754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -0.98052  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27038  Sterimol/B1: 2.75436  Sterimol/B2: 3.17314  Sterimol/B3: 3.75365
  Sterimol/B4: 3.86152  Sterimol/L: 9.68195 
 
 Surface and Volume Properties
  Accessible surface: 301.875  Positive charged surface: 222.648  Negative charged surface: 79.2264  Volume: 127.875
  Hydrophobic surface: 195.795  Hydrophilic surface: 106.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02292974
NCID-ZINC01654135