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CHEMBLOCK-ZINC01421090

 MMsINC code: MMs00518512
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1CCc2c(cccc2)C1CNC(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChI:   InChI=1/C25H24N2O4/c28-24(17-31-21-7-2-1-3-8-21)27-20-12-10-19(11-13-20)25(29)26-16-23-22-9-5-4-6-18(22)14-15-30-23/h1-13,23H,14-17H2,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.67223  SlogP: 3.84337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105969  Sterimol/B1: 2.6307  Sterimol/B2: 3.51229  Sterimol/B3: 3.52647
  Sterimol/B4: 6.82872  Sterimol/L: 24.4102 
 
 Surface and Volume Properties
  Accessible surface: 735.388  Positive charged surface: 452.216  Negative charged surface: 283.172  Volume: 403
  Hydrophobic surface: 633.355  Hydrophilic surface: 102.033
 
 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: no related molecules available.