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ANALYTICONDISCOVERY-ZINC04235413

 MMsINC code: MMs00031410
Type: Neutral
Formula: C22H24N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)C2CCC2)C1
InChI:   InChI=1/C22H24N2O5/c25-21(14-7-3-8-14)23-17-11-27-20-18(12-28-19(17)20)29-22(26)24-16-10-4-6-13-5-1-2-9-15(13)16/h1-2,4-6,9-10,14,17-20H,3,7-8,11-12H2,(H,23,25)(H,24,26)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.12128  SlogP: 2.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205954  Sterimol/B1: 2.89119  Sterimol/B2: 3.51073  Sterimol/B3: 3.55125
  Sterimol/B4: 7.63864  Sterimol/L: 20.9904 
 
 Surface and Volume Properties
  Accessible surface: 676.089  Positive charged surface: 331.399  Negative charged surface: 171.981  Volume: 372.375
  Hydrophobic surface: 571.896  Hydrophilic surface: 104.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.