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IBS-ZINC00351027

 MMsINC code: MMs01735130
Type: Neutral
Formula: C19H21N3O2
SMILES:   O1C(C(C)(C)C)=C(C#N)C(C(C#N)=C1N)c1ccc(OCC)cc1
InChI:   InChI=1/C19H21N3O2/c1-5-23-13-8-6-12(7-9-13)16-14(10-20)17(19(2,3)4)24-18(22)15(16)11-21/h6-9,16H,5,22H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.43862  SlogP: 3.71677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170245  Sterimol/B1: 3.29726  Sterimol/B2: 3.60736  Sterimol/B3: 5.67837
  Sterimol/B4: 8.01339  Sterimol/L: 15.0141 
 
 Surface and Volume Properties
  Accessible surface: 579.411  Positive charged surface: 355.973  Negative charged surface: 223.438  Volume: 323
  Hydrophobic surface: 338.19  Hydrophilic surface: 241.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.