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CHEMDIV-ZINC01854239

 MMsINC code: MMs00868973
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC(O)CNCc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H28N2O4/c1-4-28-23(27)22-16(2)25(3)21-11-10-19(12-20(21)22)29-15-18(26)14-24-13-17-8-6-5-7-9-17/h5-12,18,24,26H,4,13-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.9738  SlogP: 3.81852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027702  Sterimol/B1: 2.47163  Sterimol/B2: 2.78443  Sterimol/B3: 4.6302
  Sterimol/B4: 10.2256  Sterimol/L: 21.1925 
 
 Surface and Volume Properties
  Accessible surface: 752.287  Positive charged surface: 499.313  Negative charged surface: 247.221  Volume: 396.875
  Hydrophobic surface: 621.314  Hydrophilic surface: 130.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00868974
CHEMDIV-ZINC01854239