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PUBCHEM-ZINC02018506

 MMsINC code: MMs02854132
Type: Neutral
Formula: C12H25N
SMILES:   N(C(CCCCCC)C)(C)C1CC1
InChI:   InChI=1/C12H25N/c1-4-5-6-7-8-11(2)13(3)12-9-10-12/h11-12H,4-10H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=31.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.339 g/mol  logS: -2.95788  SlogP: 3.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765628  Sterimol/B1: 3.17722  Sterimol/B2: 3.37016  Sterimol/B3: 3.50138
  Sterimol/B4: 5.44741  Sterimol/L: 15.0182 
 
 Surface and Volume Properties
  Accessible surface: 456.46  Positive charged surface: 358.407  Negative charged surface: 98.0525  Volume: 229.5
  Hydrophobic surface: 378.474  Hydrophilic surface: 77.986
 
 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


MMs02854133
PUBCHEM-ZINC02018506