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CHEMSTAR-ZINC04062256

 MMsINC code: MMs01091960
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.605 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: 0.195244  Sterimol/B1: 2.41287  Sterimol/B2: 4.17941  Sterimol/B3: 6.07063
  Sterimol/B4: 9.04292  Sterimol/L: 18.3888 
 
 Surface and Volume Properties
  Accessible surface: 708.424  Positive charged surface: 426.627  Negative charged surface: 281.797  Volume: 423
  Hydrophobic surface: 607.97  Hydrophilic surface: 100.454
 
 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.