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IBS-ZINC05164531

 MMsINC code: MMs01926866
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1C=C(C(=O)c2c1c(CN1CCN(CC1)CC)c(O)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-3-24-10-12-25(13-11-24)14-19-21(26)9-8-18-22(27)20(15-29-23(18)19)16-4-6-17(28-2)7-5-16/h4-9,15,26H,3,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.1931  SlogP: 3.4209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957803  Sterimol/B1: 2.33075  Sterimol/B2: 2.53721  Sterimol/B3: 5.46852
  Sterimol/B4: 10.1335  Sterimol/L: 17.5396 
 
 Surface and Volume Properties
  Accessible surface: 664.843  Positive charged surface: 482.404  Negative charged surface: 182.439  Volume: 383.25
  Hydrophobic surface: 548.09  Hydrophilic surface: 116.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01926867
IBS-ZINC05164531