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PUBCHEM-ZINC03035187

 MMsINC code: MMs02983694
Type: Neutral
Formula: C24H27ClN2O3
SMILES:   Clc1ccc(cc1)C1N(Cc2ccc(OC)cc2)C(=O)CN(C1=O)C1CCCCC1
InChI:   InChI=1/C24H27ClN2O3/c1-30-21-13-7-17(8-14-21)15-27-22(28)16-26(20-5-3-2-4-6-20)24(29)23(27)18-9-11-19(25)12-10-18/h7-14,20,23H,2-6,15-16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.944 g/mol  logS: -5.66415  SlogP: 4.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185218  Sterimol/B1: 2.94262  Sterimol/B2: 3.58268  Sterimol/B3: 6.3381
  Sterimol/B4: 11.0335  Sterimol/L: 15.8383 
 
 Surface and Volume Properties
  Accessible surface: 689.363  Positive charged surface: 438.806  Negative charged surface: 250.557  Volume: 407.875
  Hydrophobic surface: 631.749  Hydrophilic surface: 57.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.