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PUBCHEM-ZINC03711747

 MMsINC code: MMs03054355
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)C(N1CCCNCC1)c1ccccc1C
InChI:   InChI=1/C28H34N2O2/c1-3-31-27-20-24(14-15-26(27)32-21-23-11-5-4-6-12-23)28(25-13-8-7-10-22(25)2)30-18-9-16-29-17-19-30/h4-8,10-15,20,28-29H,3,9,16-19,21H2,1-2H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -5.81157  SlogP: 5.71932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182531  Sterimol/B1: 2.16185  Sterimol/B2: 2.28262  Sterimol/B3: 8.46171
  Sterimol/B4: 10.2458  Sterimol/L: 18.2382 
 
 Surface and Volume Properties
  Accessible surface: 749.246  Positive charged surface: 518.127  Negative charged surface: 231.119  Volume: 449.625
  Hydrophobic surface: 692.743  Hydrophilic surface: 56.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03054356
PUBCHEM-ZINC03711747