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CHEMDIV-ZINC01321726

 MMsINC code: MMs00865402
Type: Tautomer
Formula: C20H24N2
SMILES:   n1c2c(n(C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-21-18-7-5-6-8-19(18)22(20)4/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.55469  SlogP: 5.28277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852626  Sterimol/B1: 3.31109  Sterimol/B2: 3.62749  Sterimol/B3: 4.55589
  Sterimol/B4: 5.87272  Sterimol/L: 16.9172 
 
 Surface and Volume Properties
  Accessible surface: 573.235  Positive charged surface: 384.493  Negative charged surface: 188.742  Volume: 320.5
  Hydrophobic surface: 504.221  Hydrophilic surface: 69.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00865401
CHEMDIV-ZINC01321726