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CHEMBRIDGE-ZINC02464037

 MMsINC code: MMs00709541
Type: Tautomer
Formula: C17H28N2
SMILES:   N(CCCC)(C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H28N2/c1-3-4-12-18(2)17-10-13-19(14-11-17)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.7508  SlogP: 3.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663496  Sterimol/B1: 2.69872  Sterimol/B2: 3.4317  Sterimol/B3: 3.91226
  Sterimol/B4: 6.58047  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 552.053  Positive charged surface: 429.022  Negative charged surface: 123.031  Volume: 298.875
  Hydrophobic surface: 520.357  Hydrophilic surface: 31.696
 
 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:


MMs00709540
CHEMBRIDGE-ZINC02464037