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PUBCHEM-ZINC03729989

 MMsINC code: MMs03060514
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1ccc(OC)cc1C(N1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C26H30N2O3/c1-29-22-11-12-25(30-2)24(18-22)26(28-15-13-27-14-16-28)21-9-6-10-23(17-21)31-19-20-7-4-3-5-8-20/h3-12,17-18,26-27H,13-16,19H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -4.85905  SlogP: 4.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119344  Sterimol/B1: 2.41407  Sterimol/B2: 3.24591  Sterimol/B3: 6.44419
  Sterimol/B4: 9.60012  Sterimol/L: 18.638 
 
 Surface and Volume Properties
  Accessible surface: 737.237  Positive charged surface: 554.117  Negative charged surface: 183.12  Volume: 426.125
  Hydrophobic surface: 684.679  Hydrophilic surface: 52.558
 
 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


MMs03060515
PUBCHEM-ZINC03729989