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NCID-ZINC01735310

 MMsINC code: MMs02357391
Type: Neutral
Formula: C24H19N3O2
SMILES:   OC(=O)c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(N(CCC#N)C)cc1
InChI:   InChI=1/C24H19N3O2/c1-27(12-4-11-25)19-9-7-16(8-10-19)22-15-21(24(28)29)20-13-17-5-2-3-6-18(17)14-23(20)26-22/h2-3,5-10,13-15H,4,12H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.40258  SlogP: 5.10308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109634  Sterimol/B1: 2.502  Sterimol/B2: 2.50405  Sterimol/B3: 3.33598
  Sterimol/B4: 8.96255  Sterimol/L: 20.3544 
 
 Surface and Volume Properties
  Accessible surface: 652.012  Positive charged surface: 374.478  Negative charged surface: 256.292  Volume: 370.875
  Hydrophobic surface: 457.053  Hydrophilic surface: 194.959
 
 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


MMs02357392
NCID-ZINC01735310