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PUBCHEM-ZINC06372878

 MMsINC code: MMs03690522
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C/c1ccccc1)\C(=O)NCCCO
InChI:   InChI=1/C22H24N2O4/c1-28-19-11-8-18(9-12-19)16-20(22(27)23-14-5-15-25)24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-13,16,25H,5,14-15H2,1H3,(H,23,27)(H,24,26)/b13-10-,20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.59828  SlogP: 2.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957677  Sterimol/B1: 3.27683  Sterimol/B2: 3.88447  Sterimol/B3: 4.5161
  Sterimol/B4: 10.6463  Sterimol/L: 17.883 
 
 Surface and Volume Properties
  Accessible surface: 697.035  Positive charged surface: 469.698  Negative charged surface: 227.338  Volume: 375.875
  Hydrophobic surface: 578.487  Hydrophilic surface: 118.548
 
 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: no related molecules available.