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PUBCHEM-ZINC03725483

 MMsINC code: MMs03057830
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC)c1ccccc1C(N1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-8-6-5-7-17(20)21(23-13-11-22-12-14-23)18-15-16(24-2)9-10-19(18)25-3/h5-10,15,21-22H,4,11-14H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.41836  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314445  Sterimol/B1: 2.16882  Sterimol/B2: 4.17828  Sterimol/B3: 7.28315
  Sterimol/B4: 7.8301  Sterimol/L: 13.6894 
 
 Surface and Volume Properties
  Accessible surface: 611.963  Positive charged surface: 488.23  Negative charged surface: 123.732  Volume: 363.625
  Hydrophobic surface: 543.063  Hydrophilic surface: 68.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03057831
PUBCHEM-ZINC03725483