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PUBCHEM-ZINC06045004

 MMsINC code: MMs03511482
Type: Neutral
Formula: C22H19N3O2
SMILES:   OC(=O)c1ccc(cc1)/C(=C\c1cc(n(c1C)-c1nccc(c1)C)C)/C#N
InChI:   InChI=1/C22H19N3O2/c1-14-8-9-24-21(10-14)25-15(2)11-19(16(25)3)12-20(13-23)17-4-6-18(7-5-17)22(26)27/h4-12H,1-3H3,(H,26,27)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.30343  SlogP: 4.55994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116553  Sterimol/B1: 2.23523  Sterimol/B2: 5.1462  Sterimol/B3: 5.61405
  Sterimol/B4: 6.89646  Sterimol/L: 15.5274 
 
 Surface and Volume Properties
  Accessible surface: 622.376  Positive charged surface: 358.666  Negative charged surface: 263.711  Volume: 352.25
  Hydrophobic surface: 437.081  Hydrophilic surface: 185.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03511483
PUBCHEM-ZINC06045004