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PUBCHEM-ZINC05965135

 MMsINC code: MMs03465428
Type: Neutral
Formula: C7H13N
SMILES:   N(C)(C)C1CCC=C1
InChI:   InChI=1/C7H13N/c1-8(2)7-5-3-4-6-7/h3,5,7H,4,6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.22678  SlogP: 1.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113057  Sterimol/B1: 2.49271  Sterimol/B2: 2.62743  Sterimol/B3: 2.96285
  Sterimol/B4: 4.72057  Sterimol/L: 8.97113 
 
 Surface and Volume Properties
  Accessible surface: 305.895  Positive charged surface: 252.363  Negative charged surface: 53.5319  Volume: 132.875
  Hydrophobic surface: 268.125  Hydrophilic surface: 37.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03465429
PUBCHEM-ZINC05965135