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NCID-ZINC01680010

 MMsINC code: MMs02314470
Type: Tautomer
Formula: C11H25N
SMILES:   NC(CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C11H25N/c1-10(2,3)7-9(12)8-11(4,5)6/h9H,7-8,12H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.328 g/mol  logS: -3.43118  SlogP: 3.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176854  Sterimol/B1: 2.40549  Sterimol/B2: 2.43775  Sterimol/B3: 4.24251
  Sterimol/B4: 4.87961  Sterimol/L: 12.1708 
 
 Surface and Volume Properties
  Accessible surface: 400.769  Positive charged surface: 296.109  Negative charged surface: 104.66  Volume: 212.625
  Hydrophobic surface: 283.217  Hydrophilic surface: 117.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02314469
NCID-ZINC01680010