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CHEMDIV-ZINC02923393

 MMsINC code: MMs00891822
Type: Neutral
Formula: C22H24N2O5
SMILES:   O1c2c(OCC1CNC(=O)C1N(CCC1)C(OCc1ccccc1)=O)cccc2
InChI:   InChI=1/C22H24N2O5/c25-21(23-13-17-15-27-19-10-4-5-11-20(19)29-17)18-9-6-12-24(18)22(26)28-14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18H,6,9,12-15H2,(H,23,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.27073  SlogP: 3.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028647  Sterimol/B1: 3.23596  Sterimol/B2: 3.97449  Sterimol/B3: 3.98232
  Sterimol/B4: 6.46907  Sterimol/L: 22.4034 
 
 Surface and Volume Properties
  Accessible surface: 714.575  Positive charged surface: 474.084  Negative charged surface: 240.491  Volume: 376.25
  Hydrophobic surface: 635.821  Hydrophilic surface: 78.754
 
 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.