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ASINEX-ZINC04662662

 MMsINC code: MMs00358320
Type: Neutral
Formula: C20H22N2O2
SMILES:   Oc1ccccc1\C=N\C1CCCCC1\N=C\c1ccccc1O
InChI:   InChI=1/C20H22N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2/b21-13+,22-14+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.613  SlogP: 3.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196776  Sterimol/B1: 2.40857  Sterimol/B2: 2.90834  Sterimol/B3: 5.00102
  Sterimol/B4: 9.74004  Sterimol/L: 12.8755 
 
 Surface and Volume Properties
  Accessible surface: 590.388  Positive charged surface: 394.333  Negative charged surface: 196.055  Volume: 327.75
  Hydrophobic surface: 519.156  Hydrophilic surface: 71.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.