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PUBCHEM-ZINC05819524

 MMsINC code: MMs03398627
Type: Neutral
Formula: C12H23N
SMILES:   N1(C)C(CC(=CC1(C)C)CC)(C)C
InChI:   InChI=1/C12H23N/c1-7-10-8-11(2,3)13(6)12(4,5)9-10/h8H,7,9H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -2.17947  SlogP: 3.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410886  Sterimol/B1: 2.91702  Sterimol/B2: 4.59908  Sterimol/B3: 4.67252
  Sterimol/B4: 4.80591  Sterimol/L: 10.348 
 
 Surface and Volume Properties
  Accessible surface: 402.006  Positive charged surface: 305.711  Negative charged surface: 96.2957  Volume: 216.625
  Hydrophobic surface: 316.219  Hydrophilic surface: 85.787
 
 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


MMs03398628
PUBCHEM-ZINC05819524