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PUBCHEM-ZINC05879924

 MMsINC code: MMs03426236
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC1CCCC1
InChI:   InChI=1/C22H24N2O3/c1-27-19-13-11-16(12-14-19)15-20(22(26)23-18-9-5-6-10-18)24-21(25)17-7-3-2-4-8-17/h2-4,7-8,11-15,18H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.04915  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05014  Sterimol/B1: 2.0647  Sterimol/B2: 3.42965  Sterimol/B3: 3.44056
  Sterimol/B4: 11.6439  Sterimol/L: 16.3869 
 
 Surface and Volume Properties
  Accessible surface: 652.07  Positive charged surface: 425.276  Negative charged surface: 226.795  Volume: 361.5
  Hydrophobic surface: 583.496  Hydrophilic surface: 68.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.