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PUBCHEM-ZINC02014915

 MMsINC code: MMs02851354
Type: Neutral
Formula: C26H27ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)N1CCN(CC1)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C26H27ClN2O/c1-20-6-5-9-24(18-20)28-14-16-29(17-15-28)26(30)19-25(21-7-3-2-4-8-21)22-10-12-23(27)13-11-22/h2-13,18,25H,14-17,19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.968 g/mol  logS: -6.08967  SlogP: 5.51922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822952  Sterimol/B1: 3.39881  Sterimol/B2: 5.29635  Sterimol/B3: 5.30253
  Sterimol/B4: 7.29139  Sterimol/L: 18.104 
 
 Surface and Volume Properties
  Accessible surface: 723.159  Positive charged surface: 424.721  Negative charged surface: 298.438  Volume: 417
  Hydrophobic surface: 693.897  Hydrophilic surface: 29.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.