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CHEMDIV-ZINC05393244

 MMsINC code: MMs00996017
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C22H26N2O4/c1-4-9-27-22(26)17-5-7-19(8-6-17)28-13-18(25)12-24-14-23-20-10-15(2)16(3)11-21(20)24/h5-8,10-11,14,18,25H,4,9,12-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.19932  SlogP: 3.92624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434945  Sterimol/B1: 2.5002  Sterimol/B2: 4.00178  Sterimol/B3: 6.20523
  Sterimol/B4: 6.21974  Sterimol/L: 22.5011 
 
 Surface and Volume Properties
  Accessible surface: 710.573  Positive charged surface: 470.512  Negative charged surface: 240.06  Volume: 380.25
  Hydrophobic surface: 579.34  Hydrophilic surface: 131.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.