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PUBCHEM-ZINC05881959

 MMsINC code: MMs03426844
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1ccc(cc1)C(OCc1ccc(cc1)C(C)(C)C)Cn1ccnc1
InChI:   InChI=1/C22H25ClN2O/c1-22(2,3)19-8-4-17(5-9-19)15-26-21(14-25-13-12-24-16-25)18-6-10-20(23)11-7-18/h4-13,16,21H,14-15H2,1-3H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=100.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -6.31542  SlogP: 6.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814272  Sterimol/B1: 3.53948  Sterimol/B2: 3.82576  Sterimol/B3: 5.73689
  Sterimol/B4: 7.39364  Sterimol/L: 16.3798 
 
 Surface and Volume Properties
  Accessible surface: 650.9  Positive charged surface: 382.882  Negative charged surface: 268.018  Volume: 370.375
  Hydrophobic surface: 562.869  Hydrophilic surface: 88.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.