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CHEMBRIDGE-ZINC00615639

 MMsINC code: MMs00634469
Type: Tautomer
Formula: C16H24N2
SMILES:   n1c2c(n(CC(C)C)c1C(CC)CC)cccc2
InChI:   InChI=1/C16H24N2/c1-5-13(6-2)16-17-14-9-7-8-10-15(14)18(16)11-12(3)4/h7-10,12-13H,5-6,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -3.85561  SlogP: 4.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213694  Sterimol/B1: 2.38541  Sterimol/B2: 4.46704  Sterimol/B3: 5.7562
  Sterimol/B4: 6.87562  Sterimol/L: 12.7575 
 
 Surface and Volume Properties
  Accessible surface: 492.778  Positive charged surface: 332.598  Negative charged surface: 160.18  Volume: 274.625
  Hydrophobic surface: 404.937  Hydrophilic surface: 87.841
 
 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:


MMs00634468
CHEMBRIDGE-ZINC00615639