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IBS-ZINC06759477

 MMsINC code: MMs01969727
Type: Neutral
Formula: C24H28N2O5
SMILES:   O\1c2c(C(=O)/C/1=C\c1cc(OC)ccc1)c(cc(O)c2CN1CCN(CC1)CCO)C
InChI:   InChI=1/C24H28N2O5/c1-16-12-20(28)19(15-26-8-6-25(7-9-26)10-11-27)24-22(16)23(29)21(31-24)14-17-4-3-5-18(13-17)30-2/h3-5,12-14,27-28H,6-11,15H2,1-2H3/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.42648  SlogP: 2.70172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215035  Sterimol/B1: 3.60879  Sterimol/B2: 5.11511  Sterimol/B3: 5.96506
  Sterimol/B4: 7.32797  Sterimol/L: 14.4951 
 
 Surface and Volume Properties
  Accessible surface: 677.925  Positive charged surface: 506.379  Negative charged surface: 171.546  Volume: 409
  Hydrophobic surface: 547.674  Hydrophilic surface: 130.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01969728
IBS-ZINC06759477