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PUBCHEM-ZINC05434548

 MMsINC code: MMs03269052
Type: Neutral
Formula: C25H35ClN2O2
SMILES:   Clc1ccc(cc1)C(O)CCN1CCN(CC1)C(OC(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C25H35ClN2O2/c1-25(2,3)30-24(19-20-7-5-4-6-8-20)28-17-15-27(16-18-28)14-13-23(29)21-9-11-22(26)12-10-21/h4-12,23-24,29H,13-19H2,1-3H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.02 g/mol  logS: -4.87095  SlogP: 4.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063983  Sterimol/B1: 2.93421  Sterimol/B2: 4.49087  Sterimol/B3: 5.03581
  Sterimol/B4: 5.61356  Sterimol/L: 20.5687 
 
 Surface and Volume Properties
  Accessible surface: 722.981  Positive charged surface: 456.227  Negative charged surface: 266.754  Volume: 438.25
  Hydrophobic surface: 640.254  Hydrophilic surface: 82.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03269053
PUBCHEM-ZINC05434548