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IBS-ZINC00351745

 MMsINC code: MMs01735151
Type: Neutral
Formula: C19H21N3O3
SMILES:   O1C(C(C)(C)C)=C(C#N)C(C(C#N)=C1N)c1cccc(OC)c1OC
InChI:   InChI=1/C19H21N3O3/c1-19(2,3)17-12(9-20)15(13(10-21)18(22)25-17)11-7-6-8-14(23-4)16(11)24-5/h6-8,15H,22H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.16179  SlogP: 3.33527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216495  Sterimol/B1: 3.18753  Sterimol/B2: 4.04047  Sterimol/B3: 5.57477
  Sterimol/B4: 7.43329  Sterimol/L: 14.8189 
 
 Surface and Volume Properties
  Accessible surface: 569.964  Positive charged surface: 381.054  Negative charged surface: 188.909  Volume: 330.25
  Hydrophobic surface: 352.935  Hydrophilic surface: 217.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.