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ASINEX-ZINC02497413

 MMsINC code: MMs00273568
Type: Tautomer
Formula: C15H20N2
SMILES:   n1(cccc1CNCCCC)-c1ccccc1
InChI:   InChI=1/C15H20N2/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.48359  SlogP: 3.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12541  Sterimol/B1: 2.75831  Sterimol/B2: 4.55616  Sterimol/B3: 5.316
  Sterimol/B4: 5.89135  Sterimol/L: 13.7034 
 
 Surface and Volume Properties
  Accessible surface: 500.834  Positive charged surface: 330.301  Negative charged surface: 170.533  Volume: 256.5
  Hydrophobic surface: 440.728  Hydrophilic surface: 60.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00273567
ASINEX-ZINC02497413