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PUBCHEM-ZINC03737812

 MMsINC code: MMs03064893
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(ccc1C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)C(C)C
InChI:   InChI=1/C28H30N2O2/c1-18(2)20-9-11-23(26(15-20)31-3)27-28-22(13-14-29-27)24-16-21(10-12-25(24)30-28)32-17-19-7-5-4-6-8-19/h4-12,15-16,18,27,29-30H,13-14,17H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.89299  SlogP: 6.47587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892036  Sterimol/B1: 2.71187  Sterimol/B2: 4.00002  Sterimol/B3: 7.18939
  Sterimol/B4: 7.51618  Sterimol/L: 21.8473 
 
 Surface and Volume Properties
  Accessible surface: 759.092  Positive charged surface: 511.779  Negative charged surface: 241.733  Volume: 436.375
  Hydrophobic surface: 684.754  Hydrophilic surface: 74.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03064894
PUBCHEM-ZINC03737812