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PUBCHEM-ZINC05497254

 MMsINC code: MMs03286808
Type: Neutral
Formula: C12H23N
SMILES:   N(C)(C)C1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C12H23N/c1-11(2)9-6-7-10(8-9)12(11,3)13(4)5/h9-10H,6-8H2,1-5H3/t9-,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.79005  SlogP: 2.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.573016  Sterimol/B1: 2.0633  Sterimol/B2: 3.3381  Sterimol/B3: 5.47936
  Sterimol/B4: 5.56707  Sterimol/L: 8.83797 
 
 Surface and Volume Properties
  Accessible surface: 368.6  Positive charged surface: 296.607  Negative charged surface: 71.9937  Volume: 207.125
  Hydrophobic surface: 326.872  Hydrophilic surface: 41.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03286809
PUBCHEM-ZINC05497254