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ENAMINE-ZINC04194521

 MMsINC code: MMs01532715
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1cc(ccc1O)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C27H26N2O2/c1-4-31-24-15-18(13-14-23(24)30)27(25-16(2)28-21-11-7-5-9-19(21)25)26-17(3)29-22-12-8-6-10-20(22)26/h5-15,27-30H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.05249  SlogP: 6.55054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360448  Sterimol/B1: 4.02484  Sterimol/B2: 4.70284  Sterimol/B3: 5.91771
  Sterimol/B4: 8.20422  Sterimol/L: 15.2146 
 
 Surface and Volume Properties
  Accessible surface: 667.28  Positive charged surface: 424.532  Negative charged surface: 240.539  Volume: 410
  Hydrophobic surface: 540.234  Hydrophilic surface: 127.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.