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CHEMDIV-ZINC06873879

 MMsINC code: MMs01050373
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C22H26N2O4/c1-14(2)11-19(24-13-15-7-5-6-8-17(15)22(24)26)21(25)23-18-12-16(27-3)9-10-20(18)28-4/h5-10,12,14,19H,11,13H2,1-4H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.20403  SlogP: 3.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798032  Sterimol/B1: 2.42685  Sterimol/B2: 2.61103  Sterimol/B3: 5.34307
  Sterimol/B4: 9.83288  Sterimol/L: 15.7082 
 
 Surface and Volume Properties
  Accessible surface: 679.089  Positive charged surface: 477.852  Negative charged surface: 201.236  Volume: 374.25
  Hydrophobic surface: 575.877  Hydrophilic surface: 103.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.