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NCID-ZINC01666134

 MMsINC code: MMs02302297
Type: Tautomer
Formula: C13H25N
SMILES:   N(C(C)C)(C(C)C)CC#CCCCC
InChI:   InChI=1/C13H25N/c1-6-7-8-9-10-11-14(12(2)3)13(4)5/h12-13H,6-8,11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -3.59198  SlogP: 3.29881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101843  Sterimol/B1: 2.80476  Sterimol/B2: 3.45563  Sterimol/B3: 4.11319
  Sterimol/B4: 4.93774  Sterimol/L: 14.6365 
 
 Surface and Volume Properties
  Accessible surface: 468.414  Positive charged surface: 348.448  Negative charged surface: 119.966  Volume: 238.875
  Hydrophobic surface: 349.367  Hydrophilic surface: 119.047
 
 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:


MMs02302296
NCID-ZINC01666134