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IBS-ZINC05451971

 MMsINC code: MMs01948710
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)C(NC(=O)c1ccccc1)C)C2C
InChI:   InChI=1/C22H26N2O4/c1-14(23-21(25)16-8-6-5-7-9-16)22(26)24-11-10-17-12-19(27-3)20(28-4)13-18(17)15(24)2/h5-9,12-15H,10-11H2,1-4H3,(H,23,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.30454  SlogP: 3.06347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546213  Sterimol/B1: 2.18209  Sterimol/B2: 3.37092  Sterimol/B3: 5.45774
  Sterimol/B4: 6.19653  Sterimol/L: 19.4508 
 
 Surface and Volume Properties
  Accessible surface: 662.166  Positive charged surface: 449.534  Negative charged surface: 212.632  Volume: 374
  Hydrophobic surface: 546.916  Hydrophilic surface: 115.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.