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NCID-ZINC01715841

 MMsINC code: MMs02341607
Type: Neutral
Formula: C23H31NO4
SMILES:   O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(OC)c2)CCC
InChI:   InChI=1/C23H31NO4/c1-6-10-24-11-9-17-14-22(27-4)23(28-5)15-18(17)19(24)12-16-7-8-20(25-2)21(13-16)26-3/h7-8,13-15,19H,6,9-12H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -4.00007  SlogP: 4.36834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287217  Sterimol/B1: 3.37952  Sterimol/B2: 4.72234  Sterimol/B3: 4.76118
  Sterimol/B4: 9.03346  Sterimol/L: 14.9276 
 
 Surface and Volume Properties
  Accessible surface: 638.188  Positive charged surface: 522.298  Negative charged surface: 115.89  Volume: 391.75
  Hydrophobic surface: 583.15  Hydrophilic surface: 55.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02341608
NCID-ZINC01715841