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PUBCHEM-ZINC05868066

 MMsINC code: MMs03424213
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C/c1ccccc1)\C(=O)NCCCC
InChI:   InChI=1/C23H26N2O3/c1-3-4-16-24-23(27)21(17-19-10-13-20(28-2)14-11-19)25-22(26)15-12-18-8-6-5-7-9-18/h5-15,17H,3-4,16H2,1-2H3,(H,24,27)(H,25,26)/b15-12-,21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.64325  SlogP: 3.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147778  Sterimol/B1: 2.28218  Sterimol/B2: 4.8211  Sterimol/B3: 5.03537
  Sterimol/B4: 11.8814  Sterimol/L: 16.688 
 
 Surface and Volume Properties
  Accessible surface: 716.021  Positive charged surface: 486.644  Negative charged surface: 229.377  Volume: 386.375
  Hydrophobic surface: 638.247  Hydrophilic surface: 77.774
 
 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.