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NCID-ZINC01646637

 MMsINC code: MMs02287267
Type: Tautomer
Formula: C10H15N
SMILES:   NCC(C)(C)c1ccccc1
InChI:   InChI=1/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -1.51481  SlogP: 1.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161316  Sterimol/B1: 2.37693  Sterimol/B2: 2.58639  Sterimol/B3: 4.87095
  Sterimol/B4: 4.95376  Sterimol/L: 10.9581 
 
 Surface and Volume Properties
  Accessible surface: 358.407  Positive charged surface: 235.682  Negative charged surface: 122.725  Volume: 171.75
  Hydrophobic surface: 269.017  Hydrophilic surface: 89.39
 
 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:


MMs02287266
NCID-ZINC01646637