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CHEMBRIDGE-ZINC04067470

 MMsINC code: MMs00761186
Type: Neutral
Formula: C20H19N3O2
SMILES:   O(C(C)C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H19N3O2/c1-13(2)25-18-9-8-14(11-19(18)24-3)10-15(12-21)20-22-16-6-4-5-7-17(16)23-20/h4-11,13H,1-3H3,(H,22,23)/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -5.02582  SlogP: 4.42288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169341  Sterimol/B1: 2.047  Sterimol/B2: 4.01745  Sterimol/B3: 6.13043
  Sterimol/B4: 7.2979  Sterimol/L: 13.6171 
 
 Surface and Volume Properties
  Accessible surface: 595.732  Positive charged surface: 382.763  Negative charged surface: 212.969  Volume: 330.25
  Hydrophobic surface: 444.998  Hydrophilic surface: 150.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.