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CHEMBRIDGE-ZINC04977520

 MMsINC code: MMs00816566
Type: Tautomer
Formula: C16H26N2
SMILES:   N(Cc1ccc(cc1)CC)(C)C1CCN(CC1)C
InChI:   InChI=1/C16H26N2/c1-4-14-5-7-15(8-6-14)13-18(3)16-9-11-17(2)12-10-16/h5-8,16H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.69574  SlogP: 3.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572533  Sterimol/B1: 2.72978  Sterimol/B2: 3.37828  Sterimol/B3: 3.81078
  Sterimol/B4: 4.17176  Sterimol/L: 17.4713 
 
 Surface and Volume Properties
  Accessible surface: 516.371  Positive charged surface: 417.297  Negative charged surface: 99.0741  Volume: 280.125
  Hydrophobic surface: 484.487  Hydrophilic surface: 31.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00816565
CHEMBRIDGE-ZINC04977520