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ASINEX-ZINC04595432

 MMsINC code: MMs00354463
Type: Neutral
Formula: C23H24N2O
SMILES:   O=C(N\N=C\1/CC(CC=C/1C)C(C)=C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H24N2O/c1-16(2)21-10-9-17(3)22(15-21)24-25-23(26)20-13-11-19(12-14-20)18-7-5-4-6-8-18/h4-9,11-14,21H,1,10,15H2,2-3H3,(H,25,26)/b24-22+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -6.45434  SlogP: 5.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222009  Sterimol/B1: 1.969  Sterimol/B2: 2.99082  Sterimol/B3: 4.13659
  Sterimol/B4: 9.00552  Sterimol/L: 18.5322 
 
 Surface and Volume Properties
  Accessible surface: 650.815  Positive charged surface: 355.496  Negative charged surface: 284.505  Volume: 361.25
  Hydrophobic surface: 547.497  Hydrophilic surface: 103.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.