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PUBCHEM-ZINC05509266

 MMsINC code: MMs03291245
Type: Neutral
Formula: C12H23N
SMILES:   N(C)C1C2CC(CC2)C1(CC)CC
InChI:   InChI=1/C12H23N/c1-4-12(5-2)10-7-6-9(8-10)11(12)13-3/h9-11,13H,4-8H2,1-3H3/t9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -2.36233  SlogP: 2.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.524245  Sterimol/B1: 2.49034  Sterimol/B2: 3.62356  Sterimol/B3: 5.49464
  Sterimol/B4: 6.10814  Sterimol/L: 9.34107 
 
 Surface and Volume Properties
  Accessible surface: 387.718  Positive charged surface: 303.757  Negative charged surface: 83.9608  Volume: 210.5
  Hydrophobic surface: 339.434  Hydrophilic surface: 48.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03291246
PUBCHEM-ZINC05509266