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ENAMINE-ZINC06602367

 MMsINC code: MMs01683530
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1CCOc2c1cc(NC(=O)C(N1CCc3cc(OC)c(OC)cc3C1)C)cc2
InChI:   InChI=1/C22H26N2O5/c1-14(22(25)23-17-4-5-18-21(12-17)29-9-8-28-18)24-7-6-15-10-19(26-2)20(27-3)11-16(15)13-24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.1142  SlogP: 3.12667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531999  Sterimol/B1: 2.06174  Sterimol/B2: 2.67352  Sterimol/B3: 6.29246
  Sterimol/B4: 6.81952  Sterimol/L: 19.9486 
 
 Surface and Volume Properties
  Accessible surface: 677.652  Positive charged surface: 528.815  Negative charged surface: 148.837  Volume: 376.625
  Hydrophobic surface: 584.987  Hydrophilic surface: 92.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01683531
ENAMINE-ZINC06602367