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CHEMSTAR-ZINC04048131

 MMsINC code: MMs01090457
Type: Neutral
Formula: C27H25ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccccc2OCC)cccc3)C1
InChI:   InChI=1/C27H25ClN2O2/c1-2-32-25-10-6-3-7-20(25)27-26-23(29-21-8-4-5-9-22(21)30-27)15-18(16-24(26)31)17-11-13-19(28)14-12-17/h3-14,18,27,29-30H,2,15-16H2,1H3/t18-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.962 g/mol  logS: -6.53534  SlogP: 6.8137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146237  Sterimol/B1: 2.22591  Sterimol/B2: 2.2662  Sterimol/B3: 6.96846
  Sterimol/B4: 8.80856  Sterimol/L: 19.3969 
 
 Surface and Volume Properties
  Accessible surface: 696.259  Positive charged surface: 408.342  Negative charged surface: 287.917  Volume: 424.875
  Hydrophobic surface: 605.055  Hydrophilic surface: 91.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.