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ASINEX-ZINC04714766

 MMsINC code: MMs00364395
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(C)c1ccc(OC)cc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C19H17N3O2/c1-12-4-6-16-17(8-12)22-19(21-16)14(11-20)9-13-10-15(23-2)5-7-18(13)24-3/h4-10H,1-3H3,(H,21,22)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.84532  SlogP: 3.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199258  Sterimol/B1: 3.04536  Sterimol/B2: 3.23617  Sterimol/B3: 4.53883
  Sterimol/B4: 6.71062  Sterimol/L: 17.54 
 
 Surface and Volume Properties
  Accessible surface: 594.125  Positive charged surface: 395.863  Negative charged surface: 198.262  Volume: 310.25
  Hydrophobic surface: 490.752  Hydrophilic surface: 103.373
 
 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.