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PUBCHEM-ZINC03738029

 MMsINC code: MMs03065065
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3c(cc(c2)C)C)c(OCC)c(c1)C
InChI:   InChI=1/C22H25ClN2O/c1-5-26-22-14(4)10-15(23)11-17(22)20-21-16(6-7-24-20)19-13(3)8-12(2)9-18(19)25-21/h8-11,20,24-25H,5-7H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -5.74016  SlogP: 5.47583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22487  Sterimol/B1: 2.35556  Sterimol/B2: 4.19658  Sterimol/B3: 7.41842
  Sterimol/B4: 9.28622  Sterimol/L: 14.007 
 
 Surface and Volume Properties
  Accessible surface: 632.313  Positive charged surface: 383.627  Negative charged surface: 242.651  Volume: 366.375
  Hydrophobic surface: 581.772  Hydrophilic surface: 50.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065066
PUBCHEM-ZINC03738029