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ASINEX-ZINC04141830

 MMsINC code: MMs00310326
Type: Neutral
Formula: C21H25NO4
SMILES:   O1CCc2c(cccc2)C1CNC(=O)c1cc(OC)c(OCCC)cc1
InChI:   InChI=1/C21H25NO4/c1-3-11-25-18-9-8-16(13-19(18)24-2)21(23)22-14-20-17-7-5-4-6-15(17)10-12-26-20/h4-9,13,20H,3,10-12,14H2,1-2H3,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.25516  SlogP: 3.62327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265243  Sterimol/B1: 2.10935  Sterimol/B2: 2.86111  Sterimol/B3: 4.10454
  Sterimol/B4: 9.04762  Sterimol/L: 20.1016 
 
 Surface and Volume Properties
  Accessible surface: 671.296  Positive charged surface: 474.773  Negative charged surface: 196.522  Volume: 353.375
  Hydrophobic surface: 586.07  Hydrophilic surface: 85.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.