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CHEMDIV-ZINC06452264

 MMsINC code: MMs00998692
Type: Neutral
Formula: C22H30N2O4
SMILES:   O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1c(OC)cccc1OC
InChI:   InChI=1/C22H30N2O4/c1-26-20-9-6-10-21(27-2)22(20)28-17-19(25)16-24-13-11-23(12-14-24)15-18-7-4-3-5-8-18/h3-10,19,25H,11-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.046  SlogP: 2.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369147  Sterimol/B1: 2.31725  Sterimol/B2: 3.44312  Sterimol/B3: 4.09006
  Sterimol/B4: 9.49793  Sterimol/L: 20.5785 
 
 Surface and Volume Properties
  Accessible surface: 711.26  Positive charged surface: 553.307  Negative charged surface: 157.952  Volume: 389.625
  Hydrophobic surface: 652.503  Hydrophilic surface: 58.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00998693
CHEMDIV-ZINC06452264