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CHEMBLOCK-ZINC02192635

 MMsINC code: MMs00530394
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1cc(ccc1OC)CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C22H28N2O3/c1-5-27-22-12-16(6-9-21(22)26-4)14-23-11-10-18-15(2)24-20-8-7-17(25-3)13-19(18)20/h6-9,12-13,23-24H,5,10-11,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.03639  SlogP: 4.49089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220575  Sterimol/B1: 2.95857  Sterimol/B2: 3.15789  Sterimol/B3: 3.28928
  Sterimol/B4: 8.58632  Sterimol/L: 18.6659 
 
 Surface and Volume Properties
  Accessible surface: 710.635  Positive charged surface: 529.702  Negative charged surface: 175.806  Volume: 380.25
  Hydrophobic surface: 612.616  Hydrophilic surface: 98.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00530395
CHEMBLOCK-ZINC02192635