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OTAVA-ZINC05012778

 MMsINC code: MMs02587111
Type: Neutral
Formula: C21H19N3O3
SMILES:   O(C)c1ccc(OC)cc1-c1nc(N)c(C#N)c(c1)-c1cc(OC)ccc1
InChI:   InChI=1/C21H19N3O3/c1-25-14-6-4-5-13(9-14)16-11-19(24-21(23)18(16)12-22)17-10-15(26-2)7-8-20(17)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)=119.928 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: 0.0320402  Sterimol/B1: 2.19986  Sterimol/B2: 4.6464  Sterimol/B3: 5.57594
  Sterimol/B4: 7.03345  Sterimol/L: 16.5509 
 
 Surface and Volume Properties
  Accessible surface: 634.316  Positive charged surface: 443.911  Negative charged surface: 180.579  Volume: 346.125
  Hydrophobic surface: 479.594  Hydrophilic surface: 154.722
 
 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.