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PUBCHEM-ZINC06187489

 MMsINC code: MMs03588660
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)\C=C\c3ccccc3)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C22H22N2O4/c1-27-18-9-10-19(28-2)21-17(18)14-16(22(26)24-21)12-13-23-20(25)11-8-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,25)(H,24,26)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.65375  SlogP: 3.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335577  Sterimol/B1: 2.44349  Sterimol/B2: 3.81564  Sterimol/B3: 3.87369
  Sterimol/B4: 8.86551  Sterimol/L: 21.64 
 
 Surface and Volume Properties
  Accessible surface: 684.858  Positive charged surface: 463.506  Negative charged surface: 221.353  Volume: 366.625
  Hydrophobic surface: 564.346  Hydrophilic surface: 120.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.