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PUBCHEM-ZINC03737872

 MMsINC code: MMs03064953
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCC)cc1CC
InChI:   InChI=1/C28H30N2O2/c1-3-20-16-21(31-4-2)10-12-23(20)27-28-24(14-15-29-27)25-17-22(11-13-26(25)30-28)32-18-19-8-6-5-7-9-19/h5-13,16-17,27,29-30H,3-4,14-15,18H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.70498  SlogP: 6.30494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871533  Sterimol/B1: 2.4373  Sterimol/B2: 2.60129  Sterimol/B3: 6.85104
  Sterimol/B4: 8.84227  Sterimol/L: 22.0798 
 
 Surface and Volume Properties
  Accessible surface: 763.403  Positive charged surface: 496.984  Negative charged surface: 260.628  Volume: 436.75
  Hydrophobic surface: 678.492  Hydrophilic surface: 84.911
 
 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


MMs03064954
PUBCHEM-ZINC03737872