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ASINEX-ZINC02598879

 MMsINC code: MMs00275661
Type: Neutral
Formula: C22H19NO3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN(Cc1ccccc1)C
InChI:   InChI=1/C22H19NO3/c1-23(13-15-7-3-2-4-8-15)14-19-20(24)12-11-17-16-9-5-6-10-18(16)22(25)26-21(17)19/h2-12,24H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -5.96896  SlogP: 4.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757887  Sterimol/B1: 3.6128  Sterimol/B2: 3.88994  Sterimol/B3: 3.90805
  Sterimol/B4: 6.36325  Sterimol/L: 16.6044 
 
 Surface and Volume Properties
  Accessible surface: 581.131  Positive charged surface: 336.01  Negative charged surface: 235.338  Volume: 335.125
  Hydrophobic surface: 486.064  Hydrophilic surface: 95.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00275662
ASINEX-ZINC02598879