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PUBCHEM-ZINC02855251

MMsINC code: MMs02940651

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)=99.6585 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: 0.0610052  Sterimol/B1: 2.44879  Sterimol/B2: 2.6418  Sterimol/B3: 6.0914
  Sterimol/B4: 7.68039  Sterimol/L: 21.4108 
 
 Surface and Volume Properties
  Accessible surface: 704.561  Positive charged surface: 406.734  Negative charged surface: 297.826  Volume: 388
  Hydrophobic surface: 502.134  Hydrophilic surface: 202.427
 
 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


MMs02940652
PUBCHEM-ZINC02855251