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ASINEX-ZINC04494502

 MMsINC code: MMs00343067
Type: Neutral
Formula: C25H21N3O3
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(OC(C)C)=
O
InChI:   InChI=1/C25H21N3O3/c1-15(2)30-25(29)18-7-5-17(6-8-18)23-11-9-20(31-23)13-19(14-26)24-27-21-10-4-16(3)12-22(21)28-24/h4-13,15H,1-3H3,(H,27,28)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -7.92746  SlogP: 5.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00758687  Sterimol/B1: 2.38531  Sterimol/B2: 3.31594  Sterimol/B3: 3.3409
  Sterimol/B4: 7.70849  Sterimol/L: 24.2543 
 
 Surface and Volume Properties
  Accessible surface: 731.894  Positive charged surface: 419.962  Negative charged surface: 311.931  Volume: 400.75
  Hydrophobic surface: 574.793  Hydrophilic surface: 157.101
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.