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CHEMSTAR-ZINC04062229

 MMsINC code: MMs01091948
Type: Neutral
Formula: C27H25ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccc(OCC)cc2)cccc3)C1
InChI:   InChI=1/C27H25ClN2O2/c1-2-32-21-13-9-18(10-14-21)27-26-24(29-22-5-3-4-6-23(22)30-27)15-19(16-25(26)31)17-7-11-20(28)12-8-17/h3-14,19,27,29-30H,2,15-16H2,1H3/t19-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.312 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: 0.152322  Sterimol/B1: 2.16748  Sterimol/B2: 3.419  Sterimol/B3: 5.6182
  Sterimol/B4: 9.56704  Sterimol/L: 18.7204 
 
 Surface and Volume Properties
  Accessible surface: 709.869  Positive charged surface: 429.871  Negative charged surface: 279.999  Volume: 422.5
  Hydrophobic surface: 609.191  Hydrophilic surface: 100.678
 
 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.