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OTAVA-ZINC05012809

 MMsINC code: MMs02587114
Type: Neutral
Formula: C21H19N3O2
SMILES:   O(C)c1ccc(OC)cc1-c1nc(N)c(C#N)c(c1)-c1cc(ccc1)C
InChI:   InChI=1/C21H19N3O2/c1-13-5-4-6-14(9-13)16-11-19(24-21(23)18(16)12-22)17-10-15(25-2)7-8-20(17)26-3/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)=110.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.90605  SlogP: 4.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392852  Sterimol/B1: 2.40919  Sterimol/B2: 4.83862  Sterimol/B3: 5.66988
  Sterimol/B4: 6.57901  Sterimol/L: 15.7251 
 
 Surface and Volume Properties
  Accessible surface: 612.422  Positive charged surface: 405.057  Negative charged surface: 198.351  Volume: 339.25
  Hydrophobic surface: 472.504  Hydrophilic surface: 139.918
 
 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.