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NCID-ZINC02022264

 MMsINC code: MMs02377670
Type: Tautomer
Formula: C14H27N
SMILES:   N(CC(C)C)(CC(C)C)C1CCCC=C1
InChI:   InChI=1/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -2.2035  SlogP: 3.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217473  Sterimol/B1: 2.34454  Sterimol/B2: 3.65415  Sterimol/B3: 4.78856
  Sterimol/B4: 7.01701  Sterimol/L: 12.125 
 
 Surface and Volume Properties
  Accessible surface: 457.682  Positive charged surface: 344.341  Negative charged surface: 113.341  Volume: 251
  Hydrophobic surface: 363.859  Hydrophilic surface: 93.823
 
 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:


MMs02377669
NCID-ZINC02022264