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CHEMBRIDGE-ZINC04946962

 MMsINC code: MMs00812168
Type: Tautomer
Formula: C21H26N2
SMILES:   [nH]1c/2c(CCC\C\2=N\CC=C)c2cc(ccc12)C1CCCCC1
InChI:   InChI=1/C21H26N2/c1-2-13-22-20-10-6-9-17-18-14-16(15-7-4-3-5-8-15)11-12-19(18)23-21(17)20/h2,11-12,14-15,23H,1,3-10,13H2/b22-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -5.93915  SlogP: 5.52697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522147  Sterimol/B1: 2.097  Sterimol/B2: 2.88636  Sterimol/B3: 4.37308
  Sterimol/B4: 8.55106  Sterimol/L: 17.4079 
 
 Surface and Volume Properties
  Accessible surface: 590.148  Positive charged surface: 409.348  Negative charged surface: 175.938  Volume: 329.25
  Hydrophobic surface: 506.515  Hydrophilic surface: 83.633
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00812167
CHEMBRIDGE-ZINC04946962