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NCID-ZINC01572233

 MMsINC code: MMs02232056
Type: Tautomer
Formula: C15H24N2
SMILES:   N(=C(/N(CC)CC)\c1ccccc1)/C(C)(C)C
InChI:   InChI=1/C15H24N2/c1-6-17(7-2)14(16-15(3,4)5)13-11-9-8-10-12-13/h8-12H,6-7H2,1-5H3/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71091.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -3.15584  SlogP: 3.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181977  Sterimol/B1: 2.26105  Sterimol/B2: 2.56818  Sterimol/B3: 4.38134
  Sterimol/B4: 9.33132  Sterimol/L: 11.1735 
 
 Surface and Volume Properties
  Accessible surface: 456.62  Positive charged surface: 306.678  Negative charged surface: 149.943  Volume: 262.75
  Hydrophobic surface: 351.399  Hydrophilic surface: 105.221
 
 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:


MMs02232055
NCID-ZINC01572233