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CHEMDIV-ZINC02934184

 MMsINC code: MMs00893963
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1c2c(N(CC(=O)NCc3ccc(OC)cc3OC)C(=O)C1CC)cc(cc2)C
InChI:   InChI=1/C22H26N2O5/c1-5-18-22(26)24(17-10-14(2)6-9-19(17)29-18)13-21(25)23-12-15-7-8-16(27-3)11-20(15)28-4/h6-11,18H,5,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.72433  SlogP: 3.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351335  Sterimol/B1: 2.57627  Sterimol/B2: 3.68434  Sterimol/B3: 3.8465
  Sterimol/B4: 8.61654  Sterimol/L: 19.3382 
 
 Surface and Volume Properties
  Accessible surface: 701.789  Positive charged surface: 498.047  Negative charged surface: 203.742  Volume: 384.25
  Hydrophobic surface: 579.245  Hydrophilic surface: 122.544
 
 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.