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ANALYTICONDISCOVERY-ZINC04222807

 MMsINC code: MMs00031308
Type: Neutral
Formula: C20H21N3O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)Nc2ccccc2)C1
InChI:   InChI=1/C20H21N3O5/c24-19(21-13-7-3-1-4-8-13)23-15-11-26-18-16(12-27-17(15)18)28-20(25)22-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2,(H,22,25)(H2,21,23,24)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=92.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.0844  SlogP: 2.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263422  Sterimol/B1: 2.91387  Sterimol/B2: 3.53427  Sterimol/B3: 3.87722
  Sterimol/B4: 4.32856  Sterimol/L: 23.0462 
 
 Surface and Volume Properties
  Accessible surface: 673.373  Positive charged surface: 443.761  Negative charged surface: 229.612  Volume: 350.125
  Hydrophobic surface: 531.676  Hydrophilic surface: 141.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.