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PUBCHEM-ZINC00801007

MMsINC code: MMs02738458

Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)CC(C)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H22N2O4/c1-13(2)10-19(25)24-20(15-6-8-17-18(11-15)28-12-27-17)16-7-5-14-4-3-9-23-21(14)22(16)26/h3-9,11,13,20,26H,10,12H2,1-2H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.72017  SlogP: 4.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136974  Sterimol/B1: 2.3032  Sterimol/B2: 3.4191  Sterimol/B3: 5.93269
  Sterimol/B4: 9.87653  Sterimol/L: 16.5757 
 
 Surface and Volume Properties
  Accessible surface: 642.296  Positive charged surface: 427.386  Negative charged surface: 209.317  Volume: 361
  Hydrophobic surface: 476.139  Hydrophilic surface: 166.157
 
 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.