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PUBCHEM-ZINC03710870

 MMsINC code: MMs03053970
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(CC)c1ccccc1C(N1CCCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C22H30N2O3/c1-4-27-18-10-6-5-9-17(18)22(24-15-8-13-23-14-16-24)21-19(25-2)11-7-12-20(21)26-3/h5-7,9-12,22-23H,4,8,13-16H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.62013  SlogP: 3.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368622  Sterimol/B1: 3.20349  Sterimol/B2: 5.02782  Sterimol/B3: 6.43378
  Sterimol/B4: 6.56353  Sterimol/L: 14.2627 
 
 Surface and Volume Properties
  Accessible surface: 593.408  Positive charged surface: 470.89  Negative charged surface: 122.518  Volume: 378.125
  Hydrophobic surface: 553.826  Hydrophilic surface: 39.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03053971
PUBCHEM-ZINC03710870