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PUBCHEM-ZINC06036553

 MMsINC code: MMs03506429
Type: Neutral
Formula: C22H29ClN2O2
SMILES:   Clc1ccc(cc1)C(OCCN1CCN(CC1)CC(O)C)c1ccccc1
InChI:   InChI=1/C22H29ClN2O2/c1-18(26)17-25-13-11-24(12-14-25)15-16-27-22(19-5-3-2-4-6-19)20-7-9-21(23)10-8-20/h2-10,18,22,26H,11-17H2,1H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.939 g/mol  logS: -4.07256  SlogP: 3.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137882  Sterimol/B1: 3.49734  Sterimol/B2: 5.06828  Sterimol/B3: 6.00324
  Sterimol/B4: 6.17471  Sterimol/L: 18.173 
 
 Surface and Volume Properties
  Accessible surface: 682.246  Positive charged surface: 450.99  Negative charged surface: 231.256  Volume: 391
  Hydrophobic surface: 613.555  Hydrophilic surface: 68.691
 
 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: 1
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Ions/Tautomers related molecules


MMs03506430
PUBCHEM-ZINC06036553