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PUBCHEM-ZINC05957466

 MMsINC code: MMs03460299
Type: Neutral
Formula: C8H13N
SMILES:   N(CC=1CC=CC=1)(C)C
InChI:   InChI=1/C8H13N/c1-9(2)7-8-5-3-4-6-8/h3-5H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -0.54042  SlogP: 1.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128198  Sterimol/B1: 2.90129  Sterimol/B2: 2.91543  Sterimol/B3: 3.23757
  Sterimol/B4: 3.94258  Sterimol/L: 10.4203 
 
 Surface and Volume Properties
  Accessible surface: 332.213  Positive charged surface: 274.023  Negative charged surface: 58.1902  Volume: 147.5
  Hydrophobic surface: 300.746  Hydrophilic surface: 31.467
 
 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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Ions/Tautomers related molecules


MMs03460300
PUBCHEM-ZINC05957466