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CHEMBRIDGE-ZINC02300240

 MMsINC code: MMs00706578
Type: Tautomer
Formula: C16H24N2
SMILES:   n1c2c(n(CCC(C)C)c1CCCC)cccc2
InChI:   InChI=1/C16H24N2/c1-4-5-10-16-17-14-8-6-7-9-15(14)18(16)12-11-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -4.48251  SlogP: 4.69137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118836  Sterimol/B1: 2.49952  Sterimol/B2: 3.25895  Sterimol/B3: 4.2107
  Sterimol/B4: 8.12776  Sterimol/L: 13.9439 
 
 Surface and Volume Properties
  Accessible surface: 512.732  Positive charged surface: 349.327  Negative charged surface: 163.405  Volume: 277.125
  Hydrophobic surface: 427.07  Hydrophilic surface: 85.662
 
 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:


MMs00706577
CHEMBRIDGE-ZINC02300240