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PUBCHEM-ZINC05065475

 MMsINC code: MMs03196366
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OC(=O)C(Oc1ccc(cc1)C(C)(C)C)C)/N
InChI:   InChI=1/C22H28N2O5/c1-14(28-17-10-8-16(9-11-17)22(2,3)4)21(25)29-24-20(23)15-7-12-18(26-5)19(13-15)27-6/h7-14H,1-6H3,(H2,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=165.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -6.4526  SlogP: 3.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279238  Sterimol/B1: 2.33975  Sterimol/B2: 3.7534  Sterimol/B3: 5.78613
  Sterimol/B4: 6.28507  Sterimol/L: 21.8598 
 
 Surface and Volume Properties
  Accessible surface: 728.664  Positive charged surface: 507.419  Negative charged surface: 221.245  Volume: 394
  Hydrophobic surface: 532.972  Hydrophilic surface: 195.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.