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PUBCHEM-ZINC03738262

 MMsINC code: MMs03065233
Type: Neutral
Formula: C23H27ClN2O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)c(OCCC(C)C)cc1
InChI:   InChI=1/C23H27ClN2O2/c1-14(2)9-11-28-20-7-4-15(12-21(20)27-3)22-23-17(8-10-25-22)18-13-16(24)5-6-19(18)26-23/h4-7,12-14,22,25-26H,8-11H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.934 g/mol  logS: -5.91444  SlogP: 5.58537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15147  Sterimol/B1: 4.15259  Sterimol/B2: 4.4551  Sterimol/B3: 6.28689
  Sterimol/B4: 7.77916  Sterimol/L: 18.8738 
 
 Surface and Volume Properties
  Accessible surface: 695.03  Positive charged surface: 461.43  Negative charged surface: 228.519  Volume: 391.375
  Hydrophobic surface: 610.934  Hydrophilic surface: 84.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065234
PUBCHEM-ZINC03738262