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NCID-ZINC01586611

 MMsINC code: MMs02242680
Type: Tautomer
Formula: C12H27N
SMILES:   N(CC(CCCC)CC)(CC)CC
InChI:   InChI=1/C12H27N/c1-5-9-10-12(6-2)11-13(7-3)8-4/h12H,5-11H2,1-4H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -2.93448  SlogP: 3.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919718  Sterimol/B1: 2.67641  Sterimol/B2: 3.35581  Sterimol/B3: 3.5698
  Sterimol/B4: 5.44907  Sterimol/L: 14.1508 
 
 Surface and Volume Properties
  Accessible surface: 454.162  Positive charged surface: 348.54  Negative charged surface: 105.621  Volume: 233.75
  Hydrophobic surface: 368.352  Hydrophilic surface: 85.81
 
 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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Parent related molecule:


MMs02242679
NCID-ZINC01586611