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CHEMBLOCK-ZINC04744718

 MMsINC code: MMs00575967
Type: Neutral
Formula: C22H18N4O3
SMILES:   O1CCOC12N=C(N)C1(C#N)C2(C#N)C1c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C22H18N4O3/c23-13-20-18(21(20,14-24)22(26-19(20)25)28-10-11-29-22)16-6-8-17(9-7-16)27-12-15-4-2-1-3-5-15/h1-9,18H,10-12H2,(H2,25,26)/t18-,20+,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.34662  SlogP: 2.72057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486731  Sterimol/B1: 3.57241  Sterimol/B2: 3.9872  Sterimol/B3: 4.4471
  Sterimol/B4: 5.19864  Sterimol/L: 19.357 
 
 Surface and Volume Properties
  Accessible surface: 653.5  Positive charged surface: 391.402  Negative charged surface: 262.099  Volume: 361.25
  Hydrophobic surface: 452.463  Hydrophilic surface: 201.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.