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PUBCHEM-ZINC05514010

 MMsINC code: MMs03293736
Type: Neutral
Formula: C20H17N3O2
SMILES:   O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H17N3O2/c1-24-15-7-3-13(4-8-15)17-11-19(23-20(22)18(17)12-21)14-5-9-16(25-2)10-6-14/h3-11H,1-2H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.43213  SlogP: 3.88668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260652  Sterimol/B1: 2.19864  Sterimol/B2: 2.52537  Sterimol/B3: 3.74672
  Sterimol/B4: 9.4631  Sterimol/L: 17.2613 
 
 Surface and Volume Properties
  Accessible surface: 588.142  Positive charged surface: 385.955  Negative charged surface: 193.636  Volume: 323.375
  Hydrophobic surface: 433.615  Hydrophilic surface: 154.527
 
 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.