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PUBCHEM-ZINC06487094

 MMsINC code: MMs03761902
Type: Neutral
Formula: C12H25N
SMILES:   N(CCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C12H25N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,12H,6,8-10H2,1-5H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.339 g/mol  logS: -2.90171  SlogP: 3.3206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783358  Sterimol/B1: 2.14668  Sterimol/B2: 2.66245  Sterimol/B3: 4.29464
  Sterimol/B4: 5.06521  Sterimol/L: 15.3461 
 
 Surface and Volume Properties
  Accessible surface: 471.62  Positive charged surface: 382.588  Negative charged surface: 89.0322  Volume: 230.125
  Hydrophobic surface: 435.836  Hydrophilic surface: 35.784
 
 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


MMs03761903
PUBCHEM-ZINC06487094