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PUBCHEM-ZINC03732007

 MMsINC code: MMs03061282
Type: Neutral
Formula: C22H29ClN2O2
SMILES:   Clc1cc(ccc1OC)C1NCCc2c1ccc(OCCN(CC)CC)c2
InChI:   InChI=1/C22H29ClN2O2/c1-4-25(5-2)12-13-27-18-7-8-19-16(14-18)10-11-24-22(19)17-6-9-21(26-3)20(23)15-17/h6-9,14-15,22,24H,4-5,10-13H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.939 g/mol  logS: -4.46451  SlogP: 4.39977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537419  Sterimol/B1: 2.80283  Sterimol/B2: 3.46105  Sterimol/B3: 6.02824
  Sterimol/B4: 8.68709  Sterimol/L: 18.3988 
 
 Surface and Volume Properties
  Accessible surface: 693.033  Positive charged surface: 495.275  Negative charged surface: 197.758  Volume: 388.625
  Hydrophobic surface: 619.535  Hydrophilic surface: 73.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03061283
PUBCHEM-ZINC03732007