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NCID-ZINC01666141

 MMsINC code: MMs02302311
Type: Tautomer
Formula: C12H23N
SMILES:   N(CCCC)(CCCC)CC#CC
InChI:   InChI=1/C12H23N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-5,7-8,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -2.82588  SlogP: 2.91191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122683  Sterimol/B1: 2.38843  Sterimol/B2: 3.21611  Sterimol/B3: 3.24066
  Sterimol/B4: 8.50107  Sterimol/L: 14.1892 
 
 Surface and Volume Properties
  Accessible surface: 484.482  Positive charged surface: 356.385  Negative charged surface: 128.098  Volume: 228.875
  Hydrophobic surface: 391.278  Hydrophilic surface: 93.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02302310
NCID-ZINC01666141