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ASINEX-ZINC00263400

 MMsINC code: MMs00102373
Type: Tautomer
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CNC(CC)CC
InChI:   InChI=1/C14H20N2/c1-3-12(4-2)15-9-11-10-16-14-8-6-5-7-13(11)14/h5-8,10,12,15-16H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.47324  SlogP: 3.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550385  Sterimol/B1: 2.79308  Sterimol/B2: 3.61109  Sterimol/B3: 3.80999
  Sterimol/B4: 5.75905  Sterimol/L: 13.8635 
 
 Surface and Volume Properties
  Accessible surface: 468.626  Positive charged surface: 309.66  Negative charged surface: 153.739  Volume: 240.875
  Hydrophobic surface: 363.263  Hydrophilic surface: 105.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00102372
ASINEX-ZINC00263400