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IBS-ZINC04812131

 MMsINC code: MMs01895707
Type: Neutral
Formula: C25H21N3O3
SMILES:   O=C1N(C(=Nc2c1cccc2)\C=C\c1ccc(N(C)C)cc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C25H21N3O3/c1-27(2)19-13-10-17(11-14-19)12-15-23-26-22-9-4-3-8-21(22)24(29)28(23)20-7-5-6-18(16-20)25(30)31/h3-16H,1-2H3,(H,30,31)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.07985  SlogP: 4.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540418  Sterimol/B1: 4.23971  Sterimol/B2: 4.3245  Sterimol/B3: 4.56917
  Sterimol/B4: 9.57281  Sterimol/L: 18.3462 
 
 Surface and Volume Properties
  Accessible surface: 705.656  Positive charged surface: 435.838  Negative charged surface: 269.819  Volume: 395.625
  Hydrophobic surface: 567.083  Hydrophilic surface: 138.573
 
 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


MMs01895708
IBS-ZINC04812131