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PUBCHEM-ZINC03761765

 MMsINC code: MMs03073684
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCC(CC1)C(O)=O)c1nc(ccc1)C
InChI:   InChI=1/C22H28N2O5/c1-14-6-5-7-17(23-14)20(24-10-8-15(9-11-24)22(25)26)16-12-18(27-2)21(29-4)19(13-16)28-3/h5-7,12-13,15,20H,8-11H2,1-4H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -2.68824  SlogP: 3.39732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336006  Sterimol/B1: 3.54613  Sterimol/B2: 3.7505  Sterimol/B3: 6.7905
  Sterimol/B4: 9.84219  Sterimol/L: 14.5191 
 
 Surface and Volume Properties
  Accessible surface: 674.696  Positive charged surface: 522.684  Negative charged surface: 152.012  Volume: 387.375
  Hydrophobic surface: 562.192  Hydrophilic surface: 112.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.