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PUBCHEM-ZINC06469662

 MMsINC code: MMs03751184
Type: Neutral
Formula: C21H19N3O2
SMILES:   O(C)c1ccc(cc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C21H19N3O2/c1-13-19(14-4-8-16(25-2)9-5-14)20(18(12-22)21(23)24-13)15-6-10-17(26-3)11-7-15/h4-11H,1-3H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.77672  SlogP: 4.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13398  Sterimol/B1: 2.947  Sterimol/B2: 3.01451  Sterimol/B3: 4.41398
  Sterimol/B4: 9.21708  Sterimol/L: 13.6118 
 
 Surface and Volume Properties
  Accessible surface: 593.57  Positive charged surface: 424.621  Negative charged surface: 167.007  Volume: 338.5
  Hydrophobic surface: 437.653  Hydrophilic surface: 155.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.