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PUBCHEM-ZINC05843641

 MMsINC code: MMs03412219
Type: Neutral
Formula: C26H28N2O3
SMILES:   O1C2C(C=CC(N(CC)CC)=C2)=C(c2c1cc(NCC)cc2)c1ccccc1C(O)=O
InChI:   InChI=1/C26H28N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16,24,27H,4-6H2,1-3H3,(H,29,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.72197  SlogP: 4.99229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806596  Sterimol/B1: 2.71583  Sterimol/B2: 4.53002  Sterimol/B3: 4.7781
  Sterimol/B4: 10.8847  Sterimol/L: 18.3501 
 
 Surface and Volume Properties
  Accessible surface: 709.215  Positive charged surface: 481.069  Negative charged surface: 228.147  Volume: 417.25
  Hydrophobic surface: 518.71  Hydrophilic surface: 190.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03412220
PUBCHEM-ZINC05843641