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CHEMBRIDGE-ZINC01229342

 MMsINC code: MMs00691869
Type: Tautomer
Formula: C22H28N2
SMILES:   n1(c2c(cc(cc2)CN2CC(CC(C2)C)C)c2c1cccc2)CC
InChI:   InChI=1/C22H28N2/c1-4-24-21-8-6-5-7-19(21)20-12-18(9-10-22(20)24)15-23-13-16(2)11-17(3)14-23/h5-10,12,16-17H,4,11,13-15H2,1-3H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -4.77182  SlogP: 5.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08403  Sterimol/B1: 2.40518  Sterimol/B2: 3.00597  Sterimol/B3: 4.75311
  Sterimol/B4: 8.33171  Sterimol/L: 16.1495 
 
 Surface and Volume Properties
  Accessible surface: 611.272  Positive charged surface: 419.082  Negative charged surface: 182.318  Volume: 349.5
  Hydrophobic surface: 538.899  Hydrophilic surface: 72.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00691868
CHEMBRIDGE-ZINC01229342