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CHEMDIV-ZINC02873372

 MMsINC code: MMs00888526
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)CCC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H24N2O4/c1-4-6-19(25)24-20(15-9-11-17(27-2)18(13-15)28-3)16-10-8-14-7-5-12-23-21(14)22(16)26/h5,7-13,20,26H,4,6H2,1-3H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.35061  SlogP: 4.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269311  Sterimol/B1: 2.50477  Sterimol/B2: 4.4633  Sterimol/B3: 5.09026
  Sterimol/B4: 11.612  Sterimol/L: 15.7982 
 
 Surface and Volume Properties
  Accessible surface: 669.446  Positive charged surface: 490.788  Negative charged surface: 172.88  Volume: 370.25
  Hydrophobic surface: 550.895  Hydrophilic surface: 118.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.