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PUBCHEM-ZINC02855250

 MMsINC code: MMs02940649
Type: Neutral
Formula: C24H21N3O3
SMILES:   OC(=O)c1ccc(-n2c(C)c(cc2C)\C=C(\C(=O)NCc2ccccc2)/C#N)cc1
InChI:   InChI=1/C24H21N3O3/c1-16-12-20(17(2)27(16)22-10-8-19(9-11-22)24(29)30)13-21(14-25)23(28)26-15-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,26,28)(H,29,30)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -4.94896  SlogP: 4.28212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321482  Sterimol/B1: 2.03417  Sterimol/B2: 2.8889  Sterimol/B3: 4.53715
  Sterimol/B4: 6.99402  Sterimol/L: 22.5181 
 
 Surface and Volume Properties
  Accessible surface: 705.274  Positive charged surface: 388.137  Negative charged surface: 317.137  Volume: 391.75
  Hydrophobic surface: 499.885  Hydrophilic surface: 205.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02940650
PUBCHEM-ZINC02855250