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CHEMDIV-ZINC03657820

 MMsINC code: MMs00915393
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCCOC
InChI:   InChI=1/C22H26N2O4/c1-24-20(15-9-11-16(28-3)12-10-15)19(21(25)23-13-6-14-27-2)17-7-4-5-8-18(17)22(24)26/h4-5,7-12,19-20H,6,13-14H2,1-3H3,(H,23,25)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.81871  SlogP: 2.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114417  Sterimol/B1: 2.29333  Sterimol/B2: 2.8821  Sterimol/B3: 6.64886
  Sterimol/B4: 8.50855  Sterimol/L: 19.9998 
 
 Surface and Volume Properties
  Accessible surface: 674.66  Positive charged surface: 511.381  Negative charged surface: 163.28  Volume: 377.625
  Hydrophobic surface: 600.664  Hydrophilic surface: 73.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.