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CHEMDIV-ZINC04039297

 MMsINC code: MMs00924029
Type: Neutral
Formula: C21H20N2O5
SMILES:   O=C1N(C(C(=O)Nc2cc(ccc2)C(OCCC)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H20N2O5/c1-3-11-28-21(27)14-7-6-8-15(12-14)22-18(24)13(2)23-19(25)16-9-4-5-10-17(16)20(23)26/h4-10,12-13H,3,11H2,1-2H3,(H,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -5.16908  SlogP: 2.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484307  Sterimol/B1: 3.017  Sterimol/B2: 4.14343  Sterimol/B3: 4.26626
  Sterimol/B4: 8.89537  Sterimol/L: 17.9868 
 
 Surface and Volume Properties
  Accessible surface: 667.295  Positive charged surface: 395.997  Negative charged surface: 271.298  Volume: 354.125
  Hydrophobic surface: 495.288  Hydrophilic surface: 172.007
 
 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.