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ENAMINE-ZINC01473048

 MMsINC code: MMs01241742
Type: Tautomer
Formula: C14H20N2
SMILES:   n1c2c(n(CC(C)C)c1CCC)cccc2
InChI:   InChI=1/C14H20N2/c1-4-7-14-15-12-8-5-6-9-13(12)16(14)10-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -3.13862  SlogP: 3.91117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109491  Sterimol/B1: 3.04379  Sterimol/B2: 3.05716  Sterimol/B3: 3.55162
  Sterimol/B4: 6.91179  Sterimol/L: 12.6267 
 
 Surface and Volume Properties
  Accessible surface: 457.392  Positive charged surface: 304.813  Negative charged surface: 152.579  Volume: 239.375
  Hydrophobic surface: 373.433  Hydrophilic surface: 83.959
 
 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:


MMs01241741
ENAMINE-ZINC01473048