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ASINEX-ZINC04997926

 MMsINC code: MMs00427206
Type: Neutral
Formula: C23H21NO4
SMILES:   O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OCCc2ccccc2)cc1
InChI:   InChI=1/C23H21NO4/c1-26-21-15-17(23-24-22(25)18-9-5-6-10-19(18)28-23)11-12-20(21)27-14-13-16-7-3-2-4-8-16/h2-12,15,23H,13-14H2,1H3,(H,24,25)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -5.30899  SlogP: 4.23317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121617  Sterimol/B1: 2.40044  Sterimol/B2: 3.72873  Sterimol/B3: 5.51319
  Sterimol/B4: 10.8513  Sterimol/L: 15.1763 
 
 Surface and Volume Properties
  Accessible surface: 659.502  Positive charged surface: 420.109  Negative charged surface: 239.393  Volume: 362.5
  Hydrophobic surface: 566.065  Hydrophilic surface: 93.437
 
 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.