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ASINEX-ZINC00876872

 MMsINC code: MMs00204086
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CCCC1CNC(=O)C/1=Cc2c(O\C\1=N/c1ccccc1OCC)cc(O)cc2
InChI:   InChI=1/C23H24N2O5/c1-2-28-20-8-4-3-7-19(20)25-23-18(22(27)24-14-17-6-5-11-29-17)12-15-9-10-16(26)13-21(15)30-23/h3-4,7-10,12-13,17,26H,2,5-6,11,14H2,1H3,(H,24,27)/b25-23-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.58245  SlogP: 3.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202774  Sterimol/B1: 1.969  Sterimol/B2: 2.47743  Sterimol/B3: 8.70777
  Sterimol/B4: 9.42916  Sterimol/L: 17.3273 
 
 Surface and Volume Properties
  Accessible surface: 715.489  Positive charged surface: 491.276  Negative charged surface: 224.213  Volume: 386.25
  Hydrophobic surface: 584.116  Hydrophilic surface: 131.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.