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COMGENEX-ZINC06833870

 MMsINC code: MMs01213126
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCOC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28N2O3/c1-4-16-6-5-7-19-21(15-25-23(16)19)20(14-22(26)24-12-13-27-2)17-8-10-18(28-3)11-9-17/h5-11,15,20,25H,4,12-14H2,1-3H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.27547  SlogP: 4.02347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186171  Sterimol/B1: 2.37916  Sterimol/B2: 2.72769  Sterimol/B3: 6.30472
  Sterimol/B4: 11.8151  Sterimol/L: 16.7118 
 
 Surface and Volume Properties
  Accessible surface: 703.847  Positive charged surface: 522.23  Negative charged surface: 178.361  Volume: 389.25
  Hydrophobic surface: 607.058  Hydrophilic surface: 96.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.