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PUBCHEM-ZINC02855250

 MMsINC code: MMs02940650
Type: Ionized
Formula: C24H20N3O3-
SMILES:   O=C([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)/p-1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.442 g/mol  logS: -5.20941  SlogP: 2.94742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334006  Sterimol/B1: 2.18625  Sterimol/B2: 2.73304  Sterimol/B3: 4.90579
  Sterimol/B4: 6.97235  Sterimol/L: 22.1967 
 
 Surface and Volume Properties
  Accessible surface: 704.405  Positive charged surface: 358.414  Negative charged surface: 345.991  Volume: 390.75
  Hydrophobic surface: 494.571  Hydrophilic surface: 209.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02940649
PUBCHEM-ZINC02855250