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ASINEX-ZINC00876256

 MMsINC code: MMs00203824
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CCCC1CNC(=O)C/1=Cc2c(O\C\1=N/c1cc(OC)ccc1OC)cccc2
InChI:   InChI=1/C23H24N2O5/c1-27-16-9-10-21(28-2)19(13-16)25-23-18(12-15-6-3-4-8-20(15)30-23)22(26)24-14-17-7-5-11-29-17/h3-4,6,8-10,12-13,17H,5,7,11,14H2,1-2H3,(H,24,26)/b25-23-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.66757  SlogP: 3.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178209  Sterimol/B1: 2.13274  Sterimol/B2: 2.47921  Sterimol/B3: 8.2404
  Sterimol/B4: 11.3346  Sterimol/L: 16.3899 
 
 Surface and Volume Properties
  Accessible surface: 699.201  Positive charged surface: 517.482  Negative charged surface: 181.719  Volume: 388.875
  Hydrophobic surface: 632.422  Hydrophilic surface: 66.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.