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ENAMINE-ZINC01480394

 MMsINC code: MMs01241982
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1c2c(nc1CCC1CCCCC1)cccc2
InChI:   InChI=1/C15H20N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -4.98792  SlogP: 4.07577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372827  Sterimol/B1: 2.6063  Sterimol/B2: 3.38429  Sterimol/B3: 3.90342
  Sterimol/B4: 4.38098  Sterimol/L: 15.9169 
 
 Surface and Volume Properties
  Accessible surface: 485.916  Positive charged surface: 346.44  Negative charged surface: 139.476  Volume: 244.625
  Hydrophobic surface: 442.579  Hydrophilic surface: 43.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01241981
ENAMINE-ZINC01480394