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CHEMBLOCK-ZINC04557874

 MMsINC code: MMs00556662
Type: Neutral
Formula: C21H20N2O3
SMILES:   O=C1C(C#N)(C(OCC)=O)C(C2C(CCCC2)=C1C#N)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.38062  SlogP: 3.43637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135537  Sterimol/B1: 3.67264  Sterimol/B2: 4.69832  Sterimol/B3: 4.74593
  Sterimol/B4: 8.73995  Sterimol/L: 14.8532 
 
 Surface and Volume Properties
  Accessible surface: 579.236  Positive charged surface: 347.692  Negative charged surface: 231.543  Volume: 333
  Hydrophobic surface: 402.036  Hydrophilic surface: 177.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.