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IBS-ZINC00952883

MMsINC code: MMs01759061

Type: Neutral
Formula: C21H20N2O5
SMILES:   Oc1cc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OCC)=O)ccc1
InChI:   InChI=1/C21H20N2O5/c1-3-27-20(25)13-8-9-18-16(10-13)19(17(12-22-18)21(26)28-4-2)23-14-6-5-7-15(24)11-14/h5-12,24H,3-4H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.64967  SlogP: 4.0374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585953  Sterimol/B1: 3.16483  Sterimol/B2: 4.57916  Sterimol/B3: 4.72647
  Sterimol/B4: 7.98083  Sterimol/L: 19.2775 
 
 Surface and Volume Properties
  Accessible surface: 663.075  Positive charged surface: 451.498  Negative charged surface: 208.708  Volume: 358.375
  Hydrophobic surface: 472.408  Hydrophilic surface: 190.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.