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OTAVA-ZINC05012836

 MMsINC code: MMs02587116
Type: Neutral
Formula: C21H19N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nc(N)c(C#N)c(c1)-c1cc(OC)ccc1
InChI:   InChI=1/C21H19N3O3/c1-25-15-6-4-5-13(9-15)16-11-18(24-21(23)17(16)12-22)14-7-8-19(26-2)20(10-14)27-3/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)=117.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.48251  SlogP: 3.89528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306177  Sterimol/B1: 2.19524  Sterimol/B2: 4.34281  Sterimol/B3: 4.62249
  Sterimol/B4: 7.00903  Sterimol/L: 17.7689 
 
 Surface and Volume Properties
  Accessible surface: 637.346  Positive charged surface: 447.203  Negative charged surface: 180.946  Volume: 346.5
  Hydrophobic surface: 473.561  Hydrophilic surface: 163.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.