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PUBCHEM-ZINC03737370

 MMsINC code: MMs03064585
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1cc(-c2ccccc2)c(OC)cc1C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-16-12-17(2)25-19-10-11-28-26(27(19)29-22(25)13-16)21-15-23(30-3)20(14-24(21)31-4)18-8-6-5-7-9-18/h5-9,12-15,26,28-29H,10-11H2,1-4H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.99495  SlogP: 5.79951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150402  Sterimol/B1: 2.17388  Sterimol/B2: 3.28485  Sterimol/B3: 6.90805
  Sterimol/B4: 9.60967  Sterimol/L: 17.6595 
 
 Surface and Volume Properties
  Accessible surface: 718.296  Positive charged surface: 507.356  Negative charged surface: 200.755  Volume: 419.5
  Hydrophobic surface: 687.076  Hydrophilic surface: 31.22
 
 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


MMs03064586
PUBCHEM-ZINC03737370