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PUBCHEM-ZINC05934374

 MMsINC code: MMs03452158
Type: Neutral
Formula: C23H31N3O2
SMILES:   O1CCN(CC1)CC(N1CCN(CC1)c1ccccc1)COc1ccccc1
InChI:   InChI=1/C23H31N3O2/c1-3-7-21(8-4-1)25-11-13-26(14-12-25)22(19-24-15-17-27-18-16-24)20-28-23-9-5-2-6-10-23/h1-10,22H,11-20H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -3.39311  SlogP: 2.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21463  Sterimol/B1: 3.53475  Sterimol/B2: 4.78665  Sterimol/B3: 6.96415
  Sterimol/B4: 8.11768  Sterimol/L: 14.557 
 
 Surface and Volume Properties
  Accessible surface: 667.605  Positive charged surface: 487.979  Negative charged surface: 179.626  Volume: 390.875
  Hydrophobic surface: 641.326  Hydrophilic surface: 26.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03452159
PUBCHEM-ZINC05934374